<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
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               </parameter>
               <parameter dictRef="cc:programVersion">
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               </parameter>
            </parameterList>
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         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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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:idipol">
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                         dictRef="v:pseudopotential"
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               </module>
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            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.16908"
                           yFract="0.2570"
                           z3="9.5836"
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                           xFract="0.25059716"
                           y3="2.13442"
                           yFract="0.25289336"
                           z3="6.42571"
                           zFract="0.28918587"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99588626"
                           y3="6.31017"
                           yFract="0.74765047"
                           z3="8.46779"
                           zFract="0.38108866"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99857464"
                           y3="2.10323"
                           yFract="0.24919787"
                           z3="4.28403"
                           zFract="0.19280063"/>
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                           xFract="0.7501718"
                           y3="4.21828"
                           yFract="0.49979621"
                           z3="4.20621"
                           zFract="0.18929838"/>
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                           xFract="0.75181991"
                           y3="4.24792"
                           yFract="0.50330806"
                           z3="8.49431"
                           zFract="0.38228218"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           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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                           id="a13"
                           x3="2.11513"
                           xFract="0.25060782"
                           y3="0.02483"
                           yFract="0.00294194"
                           z3="4.24365"
                           zFract="0.19098335"/>
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                           id="a14"
                           x3="4.24501"
                           xFract="0.50296327"
                           y3="6.34052"
                           yFract="0.75124645"
                           z3="4.21877"
                           zFract="0.18986364"/>
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                           id="a15"
                           x3="0.00584"
                           xFract="0.00069194"
                           y3="2.15641"
                           yFract="0.25549882"
                           z3="8.45884"
                           zFract="0.38068587"/>
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                           xFract="0.74667536"
                           y3="2.1475"
                           yFract="0.25444313"
                           z3="6.33764"
                           zFract="0.28522232"/>
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                           id="a17"
                           x3="8.42188"
                           xFract="0.99785308"
                           y3="8.43861"
                           yFract="0.99983531"
                           z3="6.38549"
                           zFract="0.28737579"/>
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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="4.22025"
                           xFract="0.50002962"
                           y3="2.13751"
                           yFract="0.25325948"
                           z3="8.53653"
                           zFract="0.38418227"/>
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                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99789455"
                           y3="6.33791"
                           yFract="0.7509372"
                           z3="4.2266"
                           zFract="0.19021602"/>
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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="a23"
                           x3="4.23654"
                           xFract="0.50195972"
                           y3="8.43179"
                           yFract="0.99902725"
                           z3="6.40975"
                           zFract="0.2884676"/>
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                           id="a24"
                           x3="4.23838"
                           xFract="0.50217773"
                           y3="6.32026"
                           yFract="0.74884597"
                           z3="8.78519"
                           zFract="0.39537309"/>
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                           id="a25"
                           x3="4.21079"
                           xFract="0.49890877"
                           y3="2.09123"
                           yFract="0.24777607"
                           z3="4.25362"
                           zFract="0.19143204"/>
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                           id="a26"
                           x3="6.31678"
                           xFract="0.74843365"
                           y3="6.34055"
                           yFract="0.75125"
                           z3="6.39616"
                           zFract="0.28785599"/>
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                           id="a27"
                           x3="2.11348"
                           xFract="0.25041232"
                           y3="4.24925"
                           yFract="0.50346564"
                           z3="8.69448"
                           zFract="0.39129073"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="6.31483"
                           xFract="0.74820261"
                           y3="8.43551"
                           yFract="0.99946801"
                           z3="4.2543"
                           zFract="0.19146265"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="0.00781"
                           xFract="0.00092536"
                           y3="4.24606"
                           yFract="0.50308768"
                           z3="6.40401"
                           zFract="0.28820927"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50095853"
                           y3="4.28973"
                           yFract="0.50826185"
                           z3="6.4976"
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                           yFract="0.7500"
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                           z3="8.52221"
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                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a58" 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.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.10215"
                           xFract="0.24906991"
                           y3="2.17051"
                           yFract="0.25716943"
                           z3="9.57986"
                           zFract="0.43113681"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11478"
                           xFract="0.25056635"
                           y3="2.13646"
                           yFract="0.25313507"
                           z3="6.35217"
                           zFract="0.28587624"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.40591"
                           xFract="0.9959609"
                           y3="6.3080"
                           yFract="0.74739336"
                           z3="8.46612"
                           zFract="0.3810135"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42766"
                           xFract="0.99853791"
                           y3="2.10478"
                           yFract="0.24938152"
                           z3="4.2793"
                           zFract="0.19258776"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33208"
                           xFract="0.75024645"
                           y3="4.21694"
                           yFract="0.49963744"
                           z3="4.20496"
                           zFract="0.18924212"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34892"
                           xFract="0.75224171"
                           y3="4.24844"
                           yFract="0.50336967"
                           z3="8.50078"
                           zFract="0.38257336"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11518"
                           xFract="0.25061374"
                           y3="0.0225"
                           yFract="0.00266588"
                           z3="4.23836"
                           zFract="0.19074527"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24646"
                           xFract="0.50313507"
                           y3="6.34103"
                           yFract="0.75130687"
                           z3="4.21745"
                           zFract="0.18980423"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.06236"
                           xFract="-0.00738863"
                           y3="2.16184"
                           yFract="0.25614218"
                           z3="8.42765"
                           zFract="0.37928218"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30393"
                           xFract="0.74691114"
                           y3="2.15059"
                           yFract="0.25480924"
                           z3="6.33118"
                           zFract="0.28493159"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.41691"
                           xFract="0.99726422"
                           y3="8.4341"
                           yFract="0.99930095"
                           z3="6.3765"
                           zFract="0.2869712"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.28918"
                           xFract="0.50819668"
                           y3="2.13909"
                           yFract="0.25344668"
                           z3="8.51059"
                           zFract="0.38301485"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.4199"
                           xFract="0.99761848"
                           y3="6.33647"
                           yFract="0.75076659"
                           z3="4.22756"
                           zFract="0.19025923"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24228"
                           xFract="0.50263981"
                           y3="8.42834"
                           yFract="0.99861848"
                           z3="6.40437"
                           zFract="0.28822547"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23727"
                           xFract="0.50204621"
                           y3="6.31965"
                           yFract="0.7487737"
                           z3="8.78562"
                           zFract="0.39539244"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21253"
                           xFract="0.49911493"
                           y3="2.09076"
                           yFract="0.24772038"
                           z3="4.24917"
                           zFract="0.19123177"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31812"
                           xFract="0.74859242"
                           y3="6.34048"
                           yFract="0.75124171"
                           z3="6.39712"
                           zFract="0.28789919"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11306"
                           xFract="0.25036256"
                           y3="4.30564"
                           yFract="0.51014692"
                           z3="8.68208"
                           zFract="0.39073267"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31552"
                           xFract="0.74828436"
                           y3="8.43467"
                           yFract="0.99936848"
                           z3="4.25201"
                           zFract="0.19135959"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00601"
                           xFract="0.00071209"
                           y3="4.25159"
                           yFract="0.50374289"
                           z3="6.40309"
                           zFract="0.28816787"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23441"
                           xFract="0.50170735"
                           y3="4.29495"
                           yFract="0.50888033"
                           z3="6.49084"
                           zFract="0.29211701"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12894"
                           xFract="0.25224408"
                           y3="4.20705"
                           yFract="0.49846564"
                           z3="4.23939"
                           zFract="0.19079163"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.16451"
                           xFract="0.25645853"
                           y3="8.34354"
                           yFract="0.98857109"
                           z3="8.5004"
                           zFract="0.38255626"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.15405"
                           xFract="0.25521919"
                           y3="6.29835"
                           yFract="0.74625"
                           z3="6.43653"
                           zFract="0.28967282"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28447"
                           xFract="0.74460545"
                           y3="8.42367"
                           yFract="0.99806517"
                           z3="8.49693"
                           zFract="0.38240009"/>
                     <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="0.02102"
                           xFract="0.00249052"
                           y3="2.11107"
                           yFract="0.25012678"
                           z3="6.3908"
                           zFract="0.28761476"/>
                     <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="2.0865"
                           xFract="0.24721564"
                           y3="0.02194"
                           yFract="0.00259953"
                           z3="6.41104"
                           zFract="0.28852565"/>
                     <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="0.00694"
                           xFract="0.00082227"
                           y3="8.43782"
                           yFract="0.99974171"
                           z3="4.27861"
                           zFract="0.19255671"/>
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                           x3="8.39473"
                           xFract="0.99463626"
                           y3="8.4319"
                           yFract="0.99904028"
                           z3="8.52283"
                           zFract="0.38356571"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23606635"
                           y3="2.1031"
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                           zFract="0.19380738"/>
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                           yFract="0.24131872"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.1016"
                           xFract="0.24900474"
                           y3="2.17017"
                           yFract="0.25712915"
                           z3="9.63139"
                           zFract="0.4334559"/>
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                           xFract="0.25059597"
                           y3="2.13693"
                           yFract="0.25319076"
                           z3="6.31315"
                           zFract="0.28412016"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.40501"
                           xFract="0.99585427"
                           y3="6.30719"
                           yFract="0.74729739"
                           z3="8.46526"
                           zFract="0.3809748"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42708"
                           xFract="0.99846919"
                           y3="2.10556"
                           yFract="0.24947393"
                           z3="4.27684"
                           zFract="0.19247705"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33209"
                           xFract="0.75024763"
                           y3="4.21625"
                           yFract="0.49955569"
                           z3="4.20414"
                           zFract="0.18920522"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35051"
                           xFract="0.75243009"
                           y3="4.24941"
                           yFract="0.5034846"
                           z3="8.50482"
                           zFract="0.38275518"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11511"
                           xFract="0.25060545"
                           y3="0.02054"
                           yFract="0.00243365"
                           z3="4.23543"
                           zFract="0.19061341"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24724"
                           xFract="0.50322749"
                           y3="6.34131"
                           yFract="0.75134005"
                           z3="4.21683"
                           zFract="0.18977633"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.09795"
                           xFract="-0.01160545"
                           y3="2.16393"
                           yFract="0.25638981"
                           z3="8.4107"
                           zFract="0.37851935"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3049"
                           xFract="0.74702607"
                           y3="2.15215"
                           yFract="0.25499408"
                           z3="6.32591"
                           zFract="0.28469442"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.41451"
                           xFract="0.99697986"
                           y3="8.43204"
                           yFract="0.99905687"
                           z3="6.37228"
                           zFract="0.28678128"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.32564"
                           xFract="0.51251659"
                           y3="2.13934"
                           yFract="0.2534763"
                           z3="8.49687"
                           zFract="0.38239739"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41853"
                           xFract="0.99745616"
                           y3="6.33566"
                           yFract="0.75067062"
                           z3="4.22802"
                           zFract="0.19027993"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24549"
                           xFract="0.50302014"
                           y3="8.42673"
                           yFract="0.99842773"
                           z3="6.40134"
                           zFract="0.28808911"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23761"
                           xFract="0.50208649"
                           y3="6.31944"
                           yFract="0.74874882"
                           z3="8.78612"
                           zFract="0.39541494"/>
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                           x3="4.21402"
                           xFract="0.49929147"
                           y3="2.09041"
                           yFract="0.24767891"
                           z3="4.24656"
                           zFract="0.19111431"/>
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                           id="a26"
                           x3="6.31876"
                           xFract="0.74866825"
                           y3="6.34016"
                           yFract="0.75120379"
                           z3="6.39807"
                           zFract="0.28794194"/>
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                           id="a27"
                           x3="2.11321"
                           xFract="0.25038033"
                           y3="4.33624"
                           yFract="0.51377251"
                           z3="8.67384"
                           zFract="0.39036184"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="6.31583"
                           xFract="0.74832109"
                           y3="8.43417"
                           yFract="0.99930924"
                           z3="4.25071"
                           zFract="0.19130108"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00493"
                           xFract="0.00058412"
                           y3="4.25476"
                           yFract="0.50411848"
                           z3="6.40314"
                           zFract="0.28817012"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="4.23775"
                           xFract="0.50210308"
                           y3="4.29799"
                           yFract="0.50924052"
                           z3="6.48726"
                           zFract="0.2919559"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12834"
                           xFract="0.25217299"
                           y3="4.20873"
                           yFract="0.49866469"
                           z3="4.23766"
                           zFract="0.19071377"/>
                     <atom elementType="Zn"
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                           xFract="0.25657346"
                           y3="8.3037"
                           yFract="0.98385071"
                           z3="8.48812"
                           zFract="0.3820036"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.15331"
                           xFract="0.25513152"
                           y3="6.29713"
                           yFract="0.74610545"
                           z3="6.43384"
                           zFract="0.28955176"/>
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                           xFract="0.7446955"
                           y3="8.41971"
                           yFract="0.99759597"
                           z3="8.49315"
                           zFract="0.38222997"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00315995"
                           y3="2.10671"
                           yFract="0.24961019"
                           z3="6.40064"
                           zFract="0.28805761"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.24707701"
                           y3="0.02934"
                           yFract="0.0034763"
                           z3="6.41833"
                           zFract="0.28885374"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00107346"
                           y3="8.43754"
                           yFract="0.99970853"
                           z3="4.28042"
                           zFract="0.19263816"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.10117"
                           xFract="0.24895379"
                           y3="2.16872"
                           yFract="0.25695735"
                           z3="9.65893"
                           zFract="0.43469532"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11598"
                           xFract="0.25070853"
                           y3="2.13611"
                           yFract="0.2530936"
                           z3="6.29703"
                           zFract="0.28339469"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.40259"
                           xFract="0.99556754"
                           y3="6.30727"
                           yFract="0.74730687"
                           z3="8.46496"
                           zFract="0.3809613"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42631"
                           xFract="0.99837796"
                           y3="2.10588"
                           yFract="0.24951185"
                           z3="4.27603"
                           zFract="0.19244059"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33168"
                           xFract="0.75019905"
                           y3="4.21606"
                           yFract="0.49953318"
                           z3="4.20351"
                           zFract="0.18917687"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35064"
                           xFract="0.7524455"
                           y3="4.2506"
                           yFract="0.50362559"
                           z3="8.50763"
                           zFract="0.38288164"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11491"
                           xFract="0.25058175"
                           y3="0.01847"
                           yFract="0.00218839"
                           z3="4.23401"
                           zFract="0.1905495"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24762"
                           xFract="0.50327251"
                           y3="6.34146"
                           yFract="0.75135782"
                           z3="4.21668"
                           zFract="0.18976958"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.11145"
                           xFract="-0.01320498"
                           y3="2.16344"
                           yFract="0.25633175"
                           z3="8.40359"
                           zFract="0.37819937"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30521"
                           xFract="0.7470628"
                           y3="2.15267"
                           yFract="0.25505569"
                           z3="6.32049"
                           zFract="0.2844505"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.4141"
                           xFract="0.99693128"
                           y3="8.43192"
                           yFract="0.99904265"
                           z3="6.37156"
                           zFract="0.28674887"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.34011"
                           xFract="0.51423104"
                           y3="2.13838"
                           yFract="0.25336256"
                           z3="8.49175"
                           zFract="0.38216697"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41773"
                           xFract="0.99736137"
                           y3="6.33515"
                           yFract="0.75061019"
                           z3="4.22822"
                           zFract="0.19028893"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24699"
                           xFract="0.50319787"
                           y3="8.42664"
                           yFract="0.99841706"
                           z3="6.39995"
                           zFract="0.28802655"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23953"
                           xFract="0.50231398"
                           y3="6.31949"
                           yFract="0.74875474"
                           z3="8.78679"
                           zFract="0.39544509"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21564"
                           xFract="0.49948341"
                           y3="2.09005"
                           yFract="0.24763626"
                           z3="4.24508"
                           zFract="0.1910477"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31888"
                           xFract="0.74868246"
                           y3="6.33955"
                           yFract="0.75113152"
                           z3="6.39918"
                           zFract="0.2879919"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11396"
                           xFract="0.25046919"
                           y3="4.34917"
                           yFract="0.5153045"
                           z3="8.66822"
                           zFract="0.39010891"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31593"
                           xFract="0.74833294"
                           y3="8.43384"
                           yFract="0.99927014"
                           z3="4.25003"
                           zFract="0.19127048"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00438"
                           xFract="0.00051896"
                           y3="4.25639"
                           yFract="0.50431161"
                           z3="6.4042"
                           zFract="0.28821782"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23908"
                           xFract="0.50226066"
                           y3="4.29957"
                           yFract="0.50942773"
                           z3="6.4859"
                           zFract="0.29189469"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12807"
                           xFract="0.252141"
                           y3="4.21091"
                           yFract="0.49892299"
                           z3="4.23742"
                           zFract="0.19070297"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1663"
                           xFract="0.25667062"
                           y3="8.28747"
                           yFract="0.98192773"
                           z3="8.48192"
                           zFract="0.38172457"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.15267"
                           xFract="0.25505569"
                           y3="6.29598"
                           yFract="0.74596919"
                           z3="6.42985"
                           zFract="0.28937219"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28556"
                           xFract="0.7447346"
                           y3="8.41494"
                           yFract="0.99703081"
                           z3="8.49192"
                           zFract="0.38217462"/>
                     <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="0.02822"
                           xFract="0.0033436"
                           y3="2.1047"
                           yFract="0.24937204"
                           z3="6.40211"
                           zFract="0.28812376"/>
                     <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="2.08522"
                           xFract="0.24706398"
                           y3="0.03318"
                           yFract="0.00393128"
                           z3="6.41966"
                           zFract="0.28891359"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.01048"
                           xFract="0.00124171"
                           y3="8.43744"
                           yFract="0.99969668"
                           z3="4.28109"
                           zFract="0.19266832"/>
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                           xFract="0.99627725"
                           y3="0.01549"
                           yFract="0.00183531"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="2.10049"
                           xFract="0.24887322"
                           y3="2.16478"
                           yFract="0.25649052"
                           z3="9.68358"
                           zFract="0.43580468"/>
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                           x3="2.11854"
                           xFract="0.25101185"
                           y3="2.1331"
                           yFract="0.25273697"
                           z3="6.29256"
                           zFract="0.28319352"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39634"
                           xFract="0.99482701"
                           y3="6.30839"
                           yFract="0.74743957"
                           z3="8.4650"
                           zFract="0.3809631"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42467"
                           xFract="0.99818365"
                           y3="2.10596"
                           yFract="0.24952133"
                           z3="4.27637"
                           zFract="0.1924559"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33047"
                           xFract="0.75005569"
                           y3="4.21628"
                           yFract="0.49955924"
                           z3="4.20255"
                           zFract="0.18913366"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34925"
                           xFract="0.75228081"
                           y3="4.25305"
                           yFract="0.50391588"
                           z3="8.51151"
                           zFract="0.38305626"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11436"
                           xFract="0.25051659"
                           y3="0.01447"
                           yFract="0.00171445"
                           z3="4.23306"
                           zFract="0.19050675"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24786"
                           xFract="0.50330095"
                           y3="6.34158"
                           yFract="0.75137204"
                           z3="4.21694"
                           zFract="0.18978128"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.11195"
                           xFract="-0.01326422"
                           y3="2.15959"
                           yFract="0.25587559"
                           z3="8.40134"
                           zFract="0.37809811"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30504"
                           xFract="0.74704265"
                           y3="2.1525"
                           yFract="0.25503555"
                           z3="6.31016"
                           zFract="0.2839856"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.41557"
                           xFract="0.99710545"
                           y3="8.43389"
                           yFract="0.99927607"
                           z3="6.37414"
                           zFract="0.28686499"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.34251"
                           xFract="0.5145154"
                           y3="2.13523"
                           yFract="0.25298934"
                           z3="8.49181"
                           zFract="0.38216967"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41685"
                           xFract="0.99725711"
                           y3="6.33452"
                           yFract="0.75053555"
                           z3="4.22833"
                           zFract="0.19029388"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24785"
                           xFract="0.50329976"
                           y3="8.4282"
                           yFract="0.9986019"
                           z3="6.3992"
                           zFract="0.2879928"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2449"
                           xFract="0.50295024"
                           y3="6.3199"
                           yFract="0.74880332"
                           z3="8.78823"
                           zFract="0.3955099"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2188"
                           xFract="0.49985782"
                           y3="2.08938"
                           yFract="0.24755687"
                           z3="4.24358"
                           zFract="0.1909802"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31852"
                           xFract="0.74863981"
                           y3="6.33807"
                           yFract="0.75095616"
                           z3="6.40144"
                           zFract="0.28809361"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11606"
                           xFract="0.25071801"
                           y3="4.35353"
                           yFract="0.51582109"
                           z3="8.66063"
                           zFract="0.38976733"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31587"
                           xFract="0.74832583"
                           y3="8.43341"
                           yFract="0.99921919"
                           z3="4.24943"
                           zFract="0.19124347"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="0.00396"
                           xFract="0.00046919"
                           y3="4.25774"
                           yFract="0.50447156"
                           z3="6.40733"
                           zFract="0.28835869"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="4.23929"
                           xFract="0.50228555"
                           y3="4.30089"
                           yFract="0.50958412"
                           z3="6.48584"
                           zFract="0.29189199"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12792"
                           xFract="0.25212322"
                           y3="4.21555"
                           yFract="0.49947275"
                           z3="4.23865"
                           zFract="0.19075833"/>
                     <atom elementType="Zn"
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                           x3="2.16765"
                           xFract="0.25683057"
                           y3="8.28362"
                           yFract="0.98147156"
                           z3="8.47713"
                           zFract="0.381509"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.15157"
                           xFract="0.25492536"
                           y3="6.29391"
                           yFract="0.74572393"
                           z3="6.4209"
                           zFract="0.2889694"/>
                     <atom elementType="Zn"
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                           x3="6.28571"
                           xFract="0.74475237"
                           y3="8.40508"
                           yFract="0.99586256"
                           z3="8.4925"
                           zFract="0.38220072"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0265"
                           xFract="0.00313981"
                           y3="2.10356"
                           yFract="0.24923697"
                           z3="6.39544"
                           zFract="0.28782358"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24718009"
                           y3="0.0364"
                           yFract="0.0043128"
                           z3="6.41545"
                           zFract="0.28872412"/>
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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="0.01238"
                           xFract="0.00146682"
                           y3="8.43749"
                           yFract="0.99970261"
                           z3="4.28108"
                           zFract="0.19266787"/>
                     <atom elementType="O"
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                           xFract="0.99634479"
                           y3="0.02225"
                           yFract="0.00263626"
                           z3="8.53294"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23587085"
                           y3="2.10229"
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                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a81" 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="2.09641"
                           xFract="0.24838981"
                           y3="2.14114"
                           yFract="0.25368957"
                           z3="9.83152"
                           zFract="0.44246265"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.13392"
                           xFract="0.25283412"
                           y3="2.11503"
                           yFract="0.25059597"
                           z3="6.26576"
                           zFract="0.2819874"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.35881"
                           xFract="0.99038033"
                           y3="6.31513"
                           yFract="0.74823815"
                           z3="8.46527"
                           zFract="0.38097525"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.41484"
                           xFract="0.99701896"
                           y3="2.10644"
                           yFract="0.2495782"
                           z3="4.27839"
                           zFract="0.1925468"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3232"
                           xFract="0.74919431"
                           y3="4.21756"
                           yFract="0.4997109"
                           z3="4.19681"
                           zFract="0.18887534"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34093"
                           xFract="0.75129502"
                           y3="4.26775"
                           yFract="0.50565758"
                           z3="8.53479"
                           zFract="0.38410396"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11109"
                           xFract="0.25012915"
                           y3="-0.00953"
                           yFract="-0.00112915"
                           z3="4.22732"
                           zFract="0.19024842"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24929"
                           xFract="0.50347038"
                           y3="6.34231"
                           yFract="0.75145853"
                           z3="4.21849"
                           zFract="0.18985104"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.11493"
                           xFract="-0.0136173"
                           y3="2.13652"
                           yFract="0.25314218"
                           z3="8.38783"
                           zFract="0.3774901"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30402"
                           xFract="0.7469218"
                           y3="2.15145"
                           yFract="0.25491114"
                           z3="6.24815"
                           zFract="0.28119487"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.42437"
                           xFract="0.9981481"
                           y3="0.00569"
                           yFract="0.00067417"
                           z3="6.38964"
                           zFract="0.28756256"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.35691"
                           xFract="0.51622156"
                           y3="2.1163"
                           yFract="0.25074645"
                           z3="8.4922"
                           zFract="0.38218722"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.4116"
                           xFract="0.99663507"
                           y3="6.33078"
                           yFract="0.75009242"
                           z3="4.22896"
                           zFract="0.19032223"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25307"
                           xFract="0.50391825"
                           y3="8.43753"
                           yFract="0.99970735"
                           z3="6.39469"
                           zFract="0.28778983"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.27713"
                           xFract="0.50676896"
                           y3="6.32236"
                           yFract="0.74909479"
                           z3="8.79688"
                           zFract="0.39589919"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.23778"
                           xFract="0.50210664"
                           y3="2.08535"
                           yFract="0.24707938"
                           z3="4.23455"
                           zFract="0.19057381"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31638"
                           xFract="0.74838626"
                           y3="6.32921"
                           yFract="0.7499064"
                           z3="6.41499"
                           zFract="0.28870342"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12868"
                           xFract="0.25221327"
                           y3="4.37972"
                           yFract="0.51892417"
                           z3="8.61509"
                           zFract="0.38771782"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31551"
                           xFract="0.74828318"
                           y3="8.4308"
                           yFract="0.99890995"
                           z3="4.24587"
                           zFract="0.19108326"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00146"
                           xFract="0.00017299"
                           y3="4.26582"
                           yFract="0.50542891"
                           z3="6.42608"
                           zFract="0.28920252"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24056"
                           xFract="0.50243602"
                           y3="4.30883"
                           yFract="0.51052488"
                           z3="6.48551"
                           zFract="0.29187714"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12704"
                           xFract="0.25201896"
                           y3="4.24343"
                           yFract="0.50277607"
                           z3="4.24601"
                           zFract="0.19108956"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.17575"
                           xFract="0.25779028"
                           y3="8.26046"
                           yFract="0.97872749"
                           z3="8.44835"
                           zFract="0.38021377"/>
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                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a40"
                           x3="2.14501"
                           xFract="0.2541481"
                           y3="6.28149"
                           yFract="0.74425237"
                           z3="6.36723"
                           zFract="0.28655401"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.2866"
                           xFract="0.74485782"
                           y3="8.3459"
                           yFract="0.98885071"
                           z3="8.49595"
                           zFract="0.38235599"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01616"
                           xFract="0.00191469"
                           y3="2.09671"
                           yFract="0.24842536"
                           z3="6.35546"
                           zFract="0.2860243"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24787559"
                           y3="0.0557"
                           yFract="0.00659953"
                           z3="6.39023"
                           zFract="0.28758911"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00281635"
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                           yFract="0.99973223"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.09835"
                           xFract="0.24861967"
                           y3="2.15236"
                           yFract="0.25501896"
                           z3="9.76133"
                           zFract="0.43930378"/>
                     <atom elementType="Ni"
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                           x3="2.12662"
                           xFract="0.25196919"
                           y3="2.1236"
                           yFract="0.25161137"
                           z3="6.27847"
                           zFract="0.28255941"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.37661"
                           xFract="0.99248934"
                           y3="6.31193"
                           yFract="0.747859"
                           z3="8.46514"
                           zFract="0.3809694"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.41951"
                           xFract="0.99757227"
                           y3="2.10621"
                           yFract="0.24955095"
                           z3="4.27743"
                           zFract="0.1925036"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32665"
                           xFract="0.74960308"
                           y3="4.21695"
                           yFract="0.49963863"
                           z3="4.19953"
                           zFract="0.18899775"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34488"
                           xFract="0.75176303"
                           y3="4.26077"
                           yFract="0.50483057"
                           z3="8.52375"
                           zFract="0.38360711"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11264"
                           xFract="0.2503128"
                           y3="0.00186"
                           yFract="0.00022038"
                           z3="4.23004"
                           zFract="0.19037084"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24861"
                           xFract="0.50338981"
                           y3="6.34196"
                           yFract="0.75141706"
                           z3="4.21775"
                           zFract="0.18981773"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.11352"
                           xFract="-0.01345024"
                           y3="2.14747"
                           yFract="0.25443957"
                           z3="8.39424"
                           zFract="0.37777858"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3045"
                           xFract="0.74697867"
                           y3="2.15195"
                           yFract="0.25497038"
                           z3="6.27757"
                           zFract="0.2825189"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.4202"
                           xFract="0.99765403"
                           y3="0.00009"
                           yFract="0.00001066"
                           z3="6.38229"
                           zFract="0.28723177"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.35008"
                           xFract="0.51541232"
                           y3="2.12528"
                           yFract="0.25181043"
                           z3="8.49202"
                           zFract="0.38217912"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41409"
                           xFract="0.99693009"
                           y3="6.33256"
                           yFract="0.75030332"
                           z3="4.22866"
                           zFract="0.19030873"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25059"
                           xFract="0.50362441"
                           y3="8.4331"
                           yFract="0.99918246"
                           z3="6.39683"
                           zFract="0.28788614"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26184"
                           xFract="0.50495735"
                           y3="6.32119"
                           yFract="0.74895616"
                           z3="8.79278"
                           zFract="0.39571467"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22878"
                           xFract="0.50104028"
                           y3="2.08726"
                           yFract="0.24730569"
                           z3="4.23883"
                           zFract="0.19076643"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3174"
                           xFract="0.74850711"
                           y3="6.33342"
                           yFract="0.75040521"
                           z3="6.40856"
                           zFract="0.28841404"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1227"
                           xFract="0.25150474"
                           y3="4.3673"
                           yFract="0.51745261"
                           z3="8.6367"
                           zFract="0.38869037"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31568"
                           xFract="0.74830332"
                           y3="8.43204"
                           yFract="0.99905687"
                           z3="4.24756"
                           zFract="0.19115932"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="0.00265"
                           xFract="0.00031398"
                           y3="4.26199"
                           yFract="0.50497512"
                           z3="6.41718"
                           zFract="0.28880198"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23996"
                           xFract="0.50236493"
                           y3="4.30506"
                           yFract="0.5100782"
                           z3="6.48567"
                           zFract="0.29188434"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12746"
                           xFract="0.25206872"
                           y3="4.2302"
                           yFract="0.50120853"
                           z3="4.24252"
                           zFract="0.19093249"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1719"
                           xFract="0.25733412"
                           y3="8.27145"
                           yFract="0.98002962"
                           z3="8.4620"
                           zFract="0.38082808"/>
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                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a40"
                           x3="2.14813"
                           xFract="0.25451777"
                           y3="6.28738"
                           yFract="0.74495024"
                           z3="6.3927"
                           zFract="0.28770027"/>
                     <atom elementType="Zn"
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                           x3="6.28617"
                           xFract="0.74480687"
                           y3="8.37398"
                           yFract="0.99217773"
                           z3="8.49431"
                           zFract="0.38228218"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.02106"
                           xFract="0.00249526"
                           y3="2.09996"
                           yFract="0.24881043"
                           z3="6.37443"
                           zFract="0.28687804"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24754502"
                           y3="0.04654"
                           yFract="0.00551422"
                           z3="6.4022"
                           zFract="0.28812781"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00217654"
                           y3="8.43762"
                           yFract="0.99971801"
                           z3="4.28106"
                           zFract="0.19266697"/>
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                           xFract="0.99656161"
                           y3="0.04359"
                           yFract="0.00516469"
                           z3="8.53858"
                           zFract="0.38427453"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.24888152"
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                           z3="8.79958"
                           zFract="0.3960207"/>
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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="0.49468839"
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                           yFract="0.23917062"
                           z3="6.47098"
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                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
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                     <bond atomRefs2="a41 a81" 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.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.09649"
                           xFract="0.24839929"
                           y3="2.14181"
                           yFract="0.25376896"
                           z3="9.83191"
                           zFract="0.4424802"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.13047"
                           xFract="0.25242536"
                           y3="2.12039"
                           yFract="0.25123104"
                           z3="6.26775"
                           zFract="0.28207696"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.38135"
                           xFract="0.99305095"
                           y3="6.3117"
                           yFract="0.74783175"
                           z3="8.46759"
                           zFract="0.38107966"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42312"
                           xFract="0.9980"
                           y3="2.10484"
                           yFract="0.24938863"
                           z3="4.2719"
                           zFract="0.19225473"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32742"
                           xFract="0.74969431"
                           y3="4.21924"
                           yFract="0.49990995"
                           z3="4.19945"
                           zFract="0.18899415"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34615"
                           xFract="0.75191351"
                           y3="4.24526"
                           yFract="0.50299289"
                           z3="8.52783"
                           zFract="0.38379073"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11045"
                           xFract="0.25005332"
                           y3="0.00139"
                           yFract="0.00016469"
                           z3="4.2265"
                           zFract="0.19021152"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25128"
                           xFract="0.50370616"
                           y3="6.34335"
                           yFract="0.75158175"
                           z3="4.21943"
                           zFract="0.18989334"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.10488"
                           xFract="-0.01242654"
                           y3="2.14436"
                           yFract="0.25407109"
                           z3="8.39897"
                           zFract="0.37799145"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30328"
                           xFract="0.74683412"
                           y3="2.15151"
                           yFract="0.25491825"
                           z3="6.27418"
                           zFract="0.28236634"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.42129"
                           xFract="0.99778318"
                           y3="0.00294"
                           yFract="0.00034834"
                           z3="6.38599"
                           zFract="0.28739829"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.33793"
                           xFract="0.51397275"
                           y3="2.1199"
                           yFract="0.25117299"
                           z3="8.49965"
                           zFract="0.3825225"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.4099"
                           xFract="0.99643365"
                           y3="6.33287"
                           yFract="0.75034005"
                           z3="4.22998"
                           zFract="0.19036814"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2534"
                           xFract="0.50395735"
                           y3="8.43286"
                           yFract="0.99915403"
                           z3="6.39626"
                           zFract="0.28786049"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26641"
                           xFract="0.50549882"
                           y3="6.32281"
                           yFract="0.7491481"
                           z3="8.79552"
                           zFract="0.39583798"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22879"
                           xFract="0.50104147"
                           y3="2.08549"
                           yFract="0.24709597"
                           z3="4.23568"
                           zFract="0.19062466"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31579"
                           xFract="0.74831635"
                           y3="6.32974"
                           yFract="0.74996919"
                           z3="6.41073"
                           zFract="0.2885117"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12736"
                           xFract="0.25205687"
                           y3="4.35362"
                           yFract="0.51583175"
                           z3="8.63155"
                           zFract="0.3884586"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31615"
                           xFract="0.748359"
                           y3="8.42877"
                           yFract="0.99866943"
                           z3="4.24947"
                           zFract="0.19124527"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00003"
                           xFract="0.00000355"
                           y3="4.26194"
                           yFract="0.50496919"
                           z3="6.42872"
                           zFract="0.28932133"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2450"
                           xFract="0.50296209"
                           y3="4.30628"
                           yFract="0.51022275"
                           z3="6.48997"
                           zFract="0.29207786"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12583"
                           xFract="0.25187559"
                           y3="4.22991"
                           yFract="0.50117417"
                           z3="4.24231"
                           zFract="0.19092304"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1774"
                           xFract="0.25798578"
                           y3="8.27661"
                           yFract="0.980641"
                           z3="8.45765"
                           zFract="0.38063231"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.14343"
                           xFract="0.2539609"
                           y3="6.28555"
                           yFract="0.74473341"
                           z3="6.38686"
                           zFract="0.28743744"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.2841"
                           xFract="0.74456161"
                           y3="8.36367"
                           yFract="0.99095616"
                           z3="8.49819"
                           zFract="0.3824568"/>
                     <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="0.02314"
                           xFract="0.00274171"
                           y3="2.10367"
                           yFract="0.24925"
                           z3="6.36174"
                           zFract="0.28630693"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09151"
                           xFract="0.24780924"
                           y3="0.05223"
                           yFract="0.00618839"
                           z3="6.39484"
                           zFract="0.28779658"/>
                     <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="0.01837"
                           xFract="0.00217654"
                           y3="8.43507"
                           yFract="0.99941588"
                           z3="4.28059"
                           zFract="0.19264581"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41218"
                           xFract="0.99670379"
                           y3="0.04843"
                           yFract="0.00573815"
                           z3="8.53757"
                           zFract="0.38422907"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="1.9826"
                           xFract="0.23490521"
                           y3="2.10142"
                           yFract="0.24898341"
                           z3="4.24792"
                           zFract="0.19117552"/>
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                           xFract="0.24888507"
                           y3="2.25087"
                           yFract="0.26669076"
                           z3="8.83904"
                           zFract="0.39779658"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.17421"
                           xFract="0.49457464"
                           y3="2.01448"
                           yFract="0.23868246"
                           z3="6.45997"
                           zFract="0.29072772"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3416"
                           xFract="0.75137441"
                           y3="0.14496"
                           yFract="0.01717536"
                           z3="6.43338"
                           zFract="0.28953105"/>
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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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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
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                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
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                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a81" 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>
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                           id="a1"
                           x3="2.09423"
                           xFract="0.24813152"
                           y3="2.13201"
                           yFract="0.25260782"
                           z3="9.88801"
                           zFract="0.44500495"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.13414"
                           xFract="0.25286019"
                           y3="2.11781"
                           yFract="0.25092536"
                           z3="6.25402"
                           zFract="0.28145905"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39163"
                           xFract="0.99426896"
                           y3="6.31049"
                           yFract="0.74768839"
                           z3="8.47114"
                           zFract="0.38123942"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42848"
                           xFract="0.99863507"
                           y3="2.10295"
                           yFract="0.24916469"
                           z3="4.26318"
                           zFract="0.19186229"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32892"
                           xFract="0.74987204"
                           y3="4.22187"
                           yFract="0.50022156"
                           z3="4.19952"
                           zFract="0.1889973"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34869"
                           xFract="0.75221445"
                           y3="4.22458"
                           yFract="0.50054265"
                           z3="8.53127"
                           zFract="0.38394554"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10757"
                           xFract="0.24971209"
                           y3="0.00308"
                           yFract="0.00036493"
                           z3="4.22179"
                           zFract="0.18999955"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25441"
                           xFract="0.50407701"
                           y3="6.34519"
                           yFract="0.75179976"
                           z3="4.22172"
                           zFract="0.1899964"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.0919"
                           xFract="-0.01088863"
                           y3="2.14284"
                           yFract="0.253891"
                           z3="8.40674"
                           zFract="0.37834113"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3018"
                           xFract="0.74665877"
                           y3="2.15111"
                           yFract="0.25487085"
                           z3="6.27605"
                           zFract="0.2824505"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.42189"
                           xFract="0.99785427"
                           y3="0.00567"
                           yFract="0.0006718"
                           z3="6.38934"
                           zFract="0.28754905"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.31971"
                           xFract="0.51181398"
                           y3="2.11468"
                           yFract="0.2505545"
                           z3="8.50995"
                           zFract="0.38298605"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.40477"
                           xFract="0.99582583"
                           y3="6.33364"
                           yFract="0.75043128"
                           z3="4.23198"
                           zFract="0.19045815"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25695"
                           xFract="0.50437796"
                           y3="8.43117"
                           yFract="0.99895379"
                           z3="6.39556"
                           zFract="0.28782898"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26916"
                           xFract="0.50582464"
                           y3="6.32468"
                           yFract="0.74936967"
                           z3="8.7984"
                           zFract="0.3959676"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22672"
                           xFract="0.50079621"
                           y3="2.08335"
                           yFract="0.24684242"
                           z3="4.23189"
                           zFract="0.1904541"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3139"
                           xFract="0.74809242"
                           y3="6.32521"
                           yFract="0.74943246"
                           z3="6.41295"
                           zFract="0.28861161"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13278"
                           xFract="0.25269905"
                           y3="4.33317"
                           yFract="0.51340877"
                           z3="8.62958"
                           zFract="0.38836994"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3168"
                           xFract="0.74843602"
                           y3="8.42437"
                           yFract="0.9981481"
                           z3="4.25261"
                           zFract="0.19138659"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.00357"
                           xFract="-0.00042299"
                           y3="4.26113"
                           yFract="0.50487322"
                           z3="6.44356"
                           zFract="0.2899892"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25171"
                           xFract="0.50375711"
                           y3="4.30753"
                           yFract="0.51037085"
                           z3="6.49617"
                           zFract="0.29235689"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12352"
                           xFract="0.2516019"
                           y3="4.22666"
                           yFract="0.5007891"
                           z3="4.24109"
                           zFract="0.19086814"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.18466"
                           xFract="0.25884597"
                           y3="8.28601"
                           yFract="0.98175474"
                           z3="8.45392"
                           zFract="0.38046445"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13732"
                           xFract="0.25323697"
                           y3="6.28403"
                           yFract="0.74455332"
                           z3="6.38442"
                           zFract="0.28732763"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28127"
                           xFract="0.7442263"
                           y3="8.35498"
                           yFract="0.98992654"
                           z3="8.50321"
                           zFract="0.38268272"/>
                     <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="0.02736"
                           xFract="0.00324171"
                           y3="2.10978"
                           yFract="0.24997393"
                           z3="6.34885"
                           zFract="0.28572682"/>
                     <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="2.09421"
                           xFract="0.24812915"
                           y3="0.05881"
                           yFract="0.00696801"
                           z3="6.38736"
                           zFract="0.28745995"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01692"
                           xFract="0.00200474"
                           y3="8.43136"
                           yFract="0.9989763"
                           z3="4.27997"
                           zFract="0.19261791"/>
                     <atom elementType="O"
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                           x3="8.41428"
                           xFract="0.99695261"
                           y3="0.05135"
                           yFract="0.00608412"
                           z3="8.53496"
                           zFract="0.38411161"/>
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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="0.23440403"
                           y3="2.10282"
                           yFract="0.24914929"
                           z3="4.23562"
                           zFract="0.19062196"/>
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                           xFract="0.24881635"
                           y3="2.28455"
                           yFract="0.27068128"
                           z3="8.91378"
                           zFract="0.40116022"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.49442654"
                           y3="2.01106"
                           yFract="0.23827725"
                           z3="6.4473"
                           zFract="0.29015752"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.34296"
                           xFract="0.75153555"
                           y3="0.1401"
                           yFract="0.01659953"
                           z3="6.43803"
                           zFract="0.28974032"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49562085"
                           y3="0.01835"
                           yFract="0.00217417"
                           z3="4.1600"
                           zFract="0.18721872"/>
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                           xFract="0.50142062"
                           y3="0.03821"
                           yFract="0.00452725"
                           z3="8.89282"
                           zFract="0.40021692"/>
                     <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"
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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>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a13 a57" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
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                     <bond atomRefs2="a18 a42" order="S"/>
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                     <bond atomRefs2="a19 a78" order="S"/>
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                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
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                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a81" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
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                     <bond atomRefs2="a26 a81" order="S"/>
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                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
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                     <bond atomRefs2="a30 a76" order="S"/>
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                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a81" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="2.0939"
                           xFract="0.24809242"
                           y3="2.13474"
                           yFract="0.25293128"
                           z3="9.88065"
                           zFract="0.44467372"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.13291"
                           xFract="0.25271445"
                           y3="2.11914"
                           yFract="0.25108294"
                           z3="6.25207"
                           zFract="0.28137129"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39199"
                           xFract="0.99431161"
                           y3="6.30976"
                           yFract="0.7476019"
                           z3="8.47145"
                           zFract="0.38125338"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42597"
                           xFract="0.99833768"
                           y3="2.10329"
                           yFract="0.24920498"
                           z3="4.26099"
                           zFract="0.19176373"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32807"
                           xFract="0.74977133"
                           y3="4.22012"
                           yFract="0.50001422"
                           z3="4.19819"
                           zFract="0.18893744"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34812"
                           xFract="0.75214692"
                           y3="4.23431"
                           yFract="0.5016955"
                           z3="8.53064"
                           zFract="0.38391719"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10747"
                           xFract="0.24970024"
                           y3="0.00377"
                           yFract="0.00044668"
                           z3="4.2210"
                           zFract="0.189964"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25225"
                           xFract="0.50382109"
                           y3="6.3450"
                           yFract="0.75177725"
                           z3="4.2218"
                           zFract="0.1900"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.08943"
                           xFract="-0.01059597"
                           y3="2.1456"
                           yFract="0.25421801"
                           z3="8.40754"
                           zFract="0.37837714"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30246"
                           xFract="0.74673697"
                           y3="2.15141"
                           yFract="0.2549064"
                           z3="6.28005"
                           zFract="0.28263051"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.42142"
                           xFract="0.99779858"
                           y3="0.00476"
                           yFract="0.00056398"
                           z3="6.38747"
                           zFract="0.2874649"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.31969"
                           xFract="0.51181161"
                           y3="2.11761"
                           yFract="0.25090166"
                           z3="8.50921"
                           zFract="0.38295275"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.40642"
                           xFract="0.99602133"
                           y3="6.33365"
                           yFract="0.75043246"
                           z3="4.23244"
                           zFract="0.19047885"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2569"
                           xFract="0.50437204"
                           y3="8.4297"
                           yFract="0.99877962"
                           z3="6.39454"
                           zFract="0.28778308"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26588"
                           xFract="0.50543602"
                           y3="6.3240"
                           yFract="0.7492891"
                           z3="8.79756"
                           zFract="0.39592979"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22551"
                           xFract="0.50065284"
                           y3="2.08353"
                           yFract="0.24686374"
                           z3="4.23155"
                           zFract="0.19043879"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31465"
                           xFract="0.74818128"
                           y3="6.3247"
                           yFract="0.74937204"
                           z3="6.41425"
                           zFract="0.28867012"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1325"
                           xFract="0.25266588"
                           y3="4.33741"
                           yFract="0.51391114"
                           z3="8.63517"
                           zFract="0.38862151"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31649"
                           xFract="0.74839929"
                           y3="8.4246"
                           yFract="0.99817536"
                           z3="4.25292"
                           zFract="0.19140054"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.00406"
                           xFract="-0.00048104"
                           y3="4.2612"
                           yFract="0.50488152"
                           z3="6.44353"
                           zFract="0.28998785"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2501"
                           xFract="0.50356635"
                           y3="4.30824"
                           yFract="0.51045498"
                           z3="6.49607"
                           zFract="0.29235239"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12328"
                           xFract="0.25157346"
                           y3="4.22594"
                           yFract="0.50070379"
                           z3="4.24015"
                           zFract="0.19082583"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.18497"
                           xFract="0.2588827"
                           y3="8.28682"
                           yFract="0.98185071"
                           z3="8.45404"
                           zFract="0.38046985"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13737"
                           xFract="0.25324289"
                           y3="6.28379"
                           yFract="0.74452488"
                           z3="6.38791"
                           zFract="0.2874847"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28209"
                           xFract="0.74432346"
                           y3="8.35751"
                           yFract="0.9902263"
                           z3="8.50275"
                           zFract="0.38266202"/>
                     <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="0.02868"
                           xFract="0.0033981"
                           y3="2.11099"
                           yFract="0.2501173"
                           z3="6.35459"
                           zFract="0.28598515"/>
                     <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="2.09417"
                           xFract="0.24812441"
                           y3="0.05967"
                           yFract="0.00706991"
                           z3="6.39029"
                           zFract="0.28759181"/>
                     <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="0.01551"
                           xFract="0.00183768"
                           y3="8.43153"
                           yFract="0.99899645"
                           z3="4.28002"
                           zFract="0.19262016"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.41654"
                           xFract="0.99722038"
                           y3="0.04995"
                           yFract="0.00591825"
                           z3="8.53403"
                           zFract="0.38406976"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23453318"
                           y3="2.1023"
                           yFract="0.24908768"
                           z3="4.2401"
                           zFract="0.19082358"/>
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                           xFract="0.24887322"
                           y3="2.27875"
                           yFract="0.26999408"
                           z3="8.92728"
                           zFract="0.40176778"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49449289"
                           y3="2.01256"
                           yFract="0.23845498"
                           z3="6.45147"
                           zFract="0.29034518"/>
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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="0.75158412"
                           y3="0.13773"
                           yFract="0.01631872"
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                           zFract="0.28969667"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49576896"
                           y3="0.01824"
                           yFract="0.00216114"
                           z3="4.15878"
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                           xFract="0.50123815"
                           y3="0.03643"
                           yFract="0.00431635"
                           z3="8.89351"
                           zFract="0.40024797"/>
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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="6.41525"
                           xFract="0.76010071"
                           y3="2.22675"
                           yFract="0.26383294"
                           z3="4.20237"
                           zFract="0.18912556"/>
                     <atom elementType="O"
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                           x3="6.33889"
                           xFract="0.75105332"
                           y3="2.2720"
                           yFract="0.26919431"
                           z3="8.46599"
                           zFract="0.38100765"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="-0.00132"
                           xFract="-0.0001564"
                           y3="6.37818"
                           yFract="0.75570853"
                           z3="6.35562"
                           zFract="0.2860315"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.21">
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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="0.24806872"
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                           z3="9.8838"
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                           y3="2.11977"
                           yFract="0.25115758"
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                           y3="0.0000"
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                           yFract="0.74756872"
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                           yFract="0.24922512"
                           z3="4.26007"
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                           yFract="0.49993483"
                           z3="4.19759"
                           zFract="0.18891044"/>
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                           y3="4.23819"
                           yFract="0.50215521"
                           z3="8.53036"
                           zFract="0.38390459"/>
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                           xFract="0.7500"
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                           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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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                     <atom elementType="Mg"
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                           xFract="0.24969431"
                           y3="0.0041"
                           yFract="0.00048578"
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                           zFract="0.18994779"/>
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                           y3="6.34488"
                           yFract="0.75176303"
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                           yFract="0.25437559"
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                           yFract="0.25492299"
                           z3="6.28219"
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                           y3="0.00437"
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                           z3="8.50903"
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                           xFract="0.7500"
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                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           z3="0.0000"
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                           y3="8.42466"
                           yFract="0.99818246"
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                           yFract="0.50488389"
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                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a17 a55" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
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                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a61" order="S"/>
                     <bond atomRefs2="a19 a58" order="S"/>
                     <bond atomRefs2="a19 a78" order="S"/>
                     <bond atomRefs2="a19 a51" order="S"/>
                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a81" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a81" 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.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.09182"
                           xFract="0.24784597"
                           y3="2.13849"
                           yFract="0.25337559"
                           z3="9.91219"
                           zFract="0.44609316"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.12758"
                           xFract="0.25208294"
                           y3="2.12549"
                           yFract="0.25183531"
                           z3="6.24391"
                           zFract="0.28100405"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39528"
                           xFract="0.99470142"
                           y3="6.30695"
                           yFract="0.74726896"
                           z3="8.47313"
                           zFract="0.38132898"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.41562"
                           xFract="0.99711137"
                           y3="2.10496"
                           yFract="0.24940284"
                           z3="4.25175"
                           zFract="0.19134788"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3246"
                           xFract="0.74936019"
                           y3="4.21343"
                           yFract="0.49922156"
                           z3="4.19215"
                           zFract="0.18866562"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34525"
                           xFract="0.75180687"
                           y3="4.27308"
                           yFract="0.5062891"
                           z3="8.52782"
                           zFract="0.38379028"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10691"
                           xFract="0.24963389"
                           y3="0.00709"
                           yFract="0.00084005"
                           z3="4.2174"
                           zFract="0.18980198"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24228"
                           xFract="0.50263981"
                           y3="6.34383"
                           yFract="0.75163863"
                           z3="4.22233"
                           zFract="0.19002385"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.07738"
                           xFract="-0.00916825"
                           y3="2.1589"
                           yFract="0.25579384"
                           z3="8.41344"
                           zFract="0.37864266"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30562"
                           xFract="0.74711137"
                           y3="2.15277"
                           yFract="0.25506754"
                           z3="6.30136"
                           zFract="0.28358956"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.41957"
                           xFract="0.99757938"
                           y3="0.00085"
                           yFract="0.00010071"
                           z3="6.3793"
                           zFract="0.28709721"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.31829"
                           xFract="0.51164573"
                           y3="2.13163"
                           yFract="0.2525628"
                           z3="8.50743"
                           zFract="0.38287264"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41386"
                           xFract="0.99690284"
                           y3="6.33346"
                           yFract="0.75040995"
                           z3="4.23469"
                           zFract="0.19058011"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2567"
                           xFract="0.50434834"
                           y3="8.42327"
                           yFract="0.99801777"
                           z3="6.38984"
                           zFract="0.28757156"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2490"
                           xFract="0.50343602"
                           y3="6.32095"
                           yFract="0.74892773"
                           z3="8.7935"
                           zFract="0.39574707"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21967"
                           xFract="0.4999609"
                           y3="2.08445"
                           yFract="0.24697275"
                           z3="4.23041"
                           zFract="0.19038749"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31836"
                           xFract="0.74862085"
                           y3="6.32115"
                           yFract="0.74895142"
                           z3="6.4208"
                           zFract="0.2889649"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13185"
                           xFract="0.25258886"
                           y3="4.35298"
                           yFract="0.51575592"
                           z3="8.66506"
                           zFract="0.3899667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31473"
                           xFract="0.74819076"
                           y3="8.42524"
                           yFract="0.99825118"
                           z3="4.25463"
                           zFract="0.1914775"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.00674"
                           xFract="-0.00079858"
                           y3="4.2614"
                           yFract="0.50490521"
                           z3="6.44354"
                           zFract="0.2899883"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2432"
                           xFract="0.50274882"
                           y3="4.31141"
                           yFract="0.51083057"
                           z3="6.49565"
                           zFract="0.29233348"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12191"
                           xFract="0.25141114"
                           y3="4.22221"
                           yFract="0.50026185"
                           z3="4.23595"
                           zFract="0.19063681"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.18659"
                           xFract="0.25907464"
                           y3="8.29136"
                           yFract="0.98238863"
                           z3="8.45568"
                           zFract="0.38054365"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13734"
                           xFract="0.25323934"
                           y3="6.28231"
                           yFract="0.74434953"
                           z3="6.40468"
                           zFract="0.28823942"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28572"
                           xFract="0.74475355"
                           y3="8.37143"
                           yFract="0.99187559"
                           z3="8.50094"
                           zFract="0.38258056"/>
                     <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="0.03559"
                           xFract="0.00421682"
                           y3="2.11721"
                           yFract="0.25085427"
                           z3="6.38092"
                           zFract="0.28717012"/>
                     <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="2.09413"
                           xFract="0.24811967"
                           y3="0.06424"
                           yFract="0.00761137"
                           z3="6.40347"
                           zFract="0.28818497"/>
                     <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="0.0087"
                           xFract="0.00103081"
                           y3="8.4325"
                           yFract="0.99911137"
                           z3="4.28036"
                           zFract="0.19263546"/>
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                           id="a48"
                           x3="8.42762"
                           xFract="0.99853318"
                           y3="0.04223"
                           yFract="0.00500355"
                           z3="8.52914"
                           zFract="0.38384968"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23500829"
                           y3="2.09981"
                           yFract="0.24879265"
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                           y3="2.26374"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           y3="2.0189"
                           yFract="0.23920616"
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                           yFract="0.01484242"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00319668"
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                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           xFract="0.7610545"
                           y3="2.22874"
                           yFract="0.26406872"
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                           zFract="0.18963456"/>
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                           xFract="0.75031161"
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                           yFract="0.26733531"
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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="-0.00002607"
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                           yFract="0.75525355"
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                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.26595142"
                           y3="4.14151"
                           yFract="0.49070024"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           x3="8.32789"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.24">
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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="0.24794431"
                           y3="2.13701"
                           yFract="0.25320024"
                           z3="9.89968"
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                           xFract="0.25233412"
                           y3="2.12297"
                           yFract="0.25153673"
                           z3="6.24715"
                           zFract="0.28114986"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.99454739"
                           y3="6.30807"
                           yFract="0.74740166"
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                           zFract="0.38129928"/>
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.99759834"
                           y3="2.1043"
                           yFract="0.24932464"
                           z3="4.25541"
                           zFract="0.1915126"/>
                     <atom elementType="Ni"
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                           x3="6.32598"
                           xFract="0.7495237"
                           y3="4.21608"
                           yFract="0.49953555"
                           z3="4.19455"
                           zFract="0.18877363"/>
                     <atom elementType="Ni"
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                           xFract="0.75194194"
                           y3="4.25771"
                           yFract="0.50446801"
                           z3="8.52894"
                           zFract="0.38384068"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="0.24965995"
                           y3="0.00578"
                           yFract="0.00068483"
                           z3="4.21883"
                           zFract="0.18986634"/>
                     <atom elementType="Mg"
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                           xFract="0.503109"
                           y3="6.34429"
                           yFract="0.75169313"
                           z3="4.22212"
                           zFract="0.1900144"/>
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                           id="a15"
                           x3="-0.08216"
                           xFract="-0.0097346"
                           y3="2.15363"
                           yFract="0.25516943"
                           z3="8.4111"
                           zFract="0.37853735"/>
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                           x3="6.30437"
                           xFract="0.74696327"
                           y3="2.15223"
                           yFract="0.25500355"
                           z3="6.29291"
                           zFract="0.28320927"/>
                     <atom elementType="Mg"
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                           xFract="0.99766588"
                           y3="0.0024"
                           yFract="0.00028436"
                           z3="6.38254"
                           zFract="0.28724302"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.51171209"
                           y3="2.12607"
                           yFract="0.25190403"
                           z3="8.50814"
                           zFract="0.38290459"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           y3="6.33354"
                           yFract="0.75041943"
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                           zFract="0.19054005"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50435782"
                           y3="8.42582"
                           yFract="0.99831991"
                           z3="6.3917"
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                           y3="6.32216"
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                           z3="8.79511"
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                           y3="6.32256"
                           yFract="0.74911848"
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                           y3="4.34681"
                           yFract="0.51502488"
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7482737"
                           y3="8.42498"
                           yFract="0.99822038"
                           z3="4.25395"
                           zFract="0.19144689"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.26132"
                           yFract="0.50489573"
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                           zFract="0.2899883"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.50307227"
                           y3="4.31015"
                           yFract="0.51068128"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="4.22369"
                           yFract="0.5004372"
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                           y3="8.28956"
                           yFract="0.98217536"
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                           xFract="0.5000"
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                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a81" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a81" 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.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.09205"
                           xFract="0.24787322"
                           y3="2.13943"
                           yFract="0.25348697"
                           z3="9.91143"
                           zFract="0.44605896"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.12917"
                           xFract="0.25227133"
                           y3="2.12465"
                           yFract="0.25173578"
                           z3="6.24991"
                           zFract="0.28127408"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39793"
                           xFract="0.9950154"
                           y3="6.30887"
                           yFract="0.74749645"
                           z3="8.47305"
                           zFract="0.38132538"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.41987"
                           xFract="0.99761493"
                           y3="2.10502"
                           yFract="0.24940995"
                           z3="4.25624"
                           zFract="0.19154995"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32634"
                           xFract="0.74956635"
                           y3="4.21774"
                           yFract="0.49973223"
                           z3="4.19331"
                           zFract="0.18871782"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34525"
                           xFract="0.75180687"
                           y3="4.25226"
                           yFract="0.50382227"
                           z3="8.52916"
                           zFract="0.38385059"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10702"
                           xFract="0.24964692"
                           y3="0.00672"
                           yFract="0.00079621"
                           z3="4.21842"
                           zFract="0.18984788"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24387"
                           xFract="0.5028282"
                           y3="6.34349"
                           yFract="0.75159834"
                           z3="4.22221"
                           zFract="0.19001845"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.07881"
                           xFract="-0.00933768"
                           y3="2.15812"
                           yFract="0.25570142"
                           z3="8.41683"
                           zFract="0.37879523"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30545"
                           xFract="0.74709123"
                           y3="2.15223"
                           yFract="0.25500355"
                           z3="6.30444"
                           zFract="0.28372817"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.42085"
                           xFract="0.99773104"
                           y3="0.00249"
                           yFract="0.00029502"
                           z3="6.38096"
                           zFract="0.28717192"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.31689"
                           xFract="0.51147986"
                           y3="2.13083"
                           yFract="0.25246801"
                           z3="8.51032"
                           zFract="0.3830027"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41241"
                           xFract="0.99673104"
                           y3="6.33305"
                           yFract="0.75036137"
                           z3="4.2344"
                           zFract="0.19056706"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25636"
                           xFract="0.50430806"
                           y3="8.4258"
                           yFract="0.99831754"
                           z3="6.39076"
                           zFract="0.28761296"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24748"
                           xFract="0.50325592"
                           y3="6.3213"
                           yFract="0.74896919"
                           z3="8.79327"
                           zFract="0.39573672"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22027"
                           xFract="0.50003199"
                           y3="2.08469"
                           yFract="0.24700118"
                           z3="4.23208"
                           zFract="0.19046265"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31845"
                           xFract="0.74863152"
                           y3="6.31894"
                           yFract="0.74868957"
                           z3="6.42089"
                           zFract="0.28896895"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13329"
                           xFract="0.25275948"
                           y3="4.34384"
                           yFract="0.51467299"
                           z3="8.67135"
                           zFract="0.39024977"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31408"
                           xFract="0.74811374"
                           y3="8.42435"
                           yFract="0.99814573"
                           z3="4.25476"
                           zFract="0.19148335"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.00718"
                           xFract="-0.00085071"
                           y3="4.26105"
                           yFract="0.50486374"
                           z3="6.44261"
                           zFract="0.28994644"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24501"
                           xFract="0.50296327"
                           y3="4.31027"
                           yFract="0.5106955"
                           z3="6.49529"
                           zFract="0.29231728"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12148"
                           xFract="0.25136019"
                           y3="4.2221"
                           yFract="0.50024882"
                           z3="4.23719"
                           zFract="0.19069262"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.18622"
                           xFract="0.25903081"
                           y3="8.29221"
                           yFract="0.98248934"
                           z3="8.45789"
                           zFract="0.38064311"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13692"
                           xFract="0.25318957"
                           y3="6.28159"
                           yFract="0.74426422"
                           z3="6.40321"
                           zFract="0.28817327"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28507"
                           xFract="0.74467654"
                           y3="8.37596"
                           yFract="0.99241232"
                           z3="8.50121"
                           zFract="0.38259271"/>
                     <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="0.0357"
                           xFract="0.00422986"
                           y3="2.11766"
                           yFract="0.25090758"
                           z3="6.37851"
                           zFract="0.28706166"/>
                     <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="2.09483"
                           xFract="0.24820261"
                           y3="0.06454"
                           yFract="0.00764692"
                           z3="6.40118"
                           zFract="0.28808191"/>
                     <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="0.00979"
                           xFract="0.00115995"
                           y3="8.43328"
                           yFract="0.99920379"
                           z3="4.28039"
                           zFract="0.19263681"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.42823"
                           xFract="0.99860545"
                           y3="0.04035"
                           yFract="0.00478081"
                           z3="8.5290"
                           zFract="0.38384338"/>
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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="0.23469076"
                           y3="2.09984"
                           yFract="0.24879621"
                           z3="4.25419"
                           zFract="0.1914577"/>
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                           xFract="0.24909479"
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                           yFract="0.26868246"
                           z3="8.94402"
                           zFract="0.40252115"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49462204"
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                           yFract="0.23899171"
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.75179502"
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                           yFract="0.01464692"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.76066114"
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                           yFract="0.26392536"
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                           xFract="0.75087085"
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                           yFract="0.26820142"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00026659"
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                           yFract="0.7551481"
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                           zFract="0.2860072"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.24337"
                           xFract="0.26580213"
                           y3="4.14217"
                           yFract="0.49077844"
                           z3="6.27742"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.2500"
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                           xFract="0.24973223"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           xFract="0.2477654"
                           y3="2.14307"
                           yFract="0.25391825"
                           z3="9.92905"
                           zFract="0.44685194"/>
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                           xFract="0.25217891"
                           y3="2.12716"
                           yFract="0.25203318"
                           z3="6.25406"
                           zFract="0.28146085"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="8.40386"
                           xFract="0.99571801"
                           y3="6.31007"
                           yFract="0.74763863"
                           z3="8.47393"
                           zFract="0.38136499"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.42008"
                           xFract="0.99763981"
                           y3="2.10611"
                           yFract="0.2495391"
                           z3="4.25748"
                           zFract="0.19160576"/>
                     <atom elementType="Ni"
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                           x3="6.32689"
                           xFract="0.74963152"
                           y3="4.22023"
                           yFract="0.50002725"
                           z3="4.19146"
                           zFract="0.18863456"/>
                     <atom elementType="Ni"
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                           x3="6.34354"
                           xFract="0.75160427"
                           y3="4.24409"
                           yFract="0.50285427"
                           z3="8.52949"
                           zFract="0.38386544"/>
                     <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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10684"
                           xFract="0.24962559"
                           y3="0.00814"
                           yFract="0.00096445"
                           z3="4.2178"
                           zFract="0.18981998"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24032"
                           xFract="0.50240758"
                           y3="6.34229"
                           yFract="0.75145616"
                           z3="4.22234"
                           zFract="0.1900243"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.07379"
                           xFract="-0.00874289"
                           y3="2.16486"
                           yFract="0.2565"
                           z3="8.42543"
                           zFract="0.37918227"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30708"
                           xFract="0.74728436"
                           y3="2.15222"
                           yFract="0.25500237"
                           z3="6.32174"
                           zFract="0.28450675"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.42167"
                           xFract="0.9978282"
                           y3="0.00262"
                           yFract="0.00031043"
                           z3="6.3786"
                           zFract="0.28706571"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.31396"
                           xFract="0.5111327"
                           y3="2.13797"
                           yFract="0.25331398"
                           z3="8.5136"
                           zFract="0.38315032"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99699645"
                           y3="6.33231"
                           yFract="0.7502737"
                           z3="4.23532"
                           zFract="0.19060846"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50423341"
                           y3="8.42576"
                           yFract="0.9983128"
                           z3="6.38935"
                           zFract="0.2875495"/>
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                           xFract="0.50179621"
                           y3="6.3200"
                           yFract="0.74881517"
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                           zFract="0.39561251"/>
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                           xFract="0.4997263"
                           y3="2.08559"
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                           z3="4.23391"
                           zFract="0.190545"/>
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                           xFract="0.74890995"
                           y3="6.31352"
                           yFract="0.74804739"
                           z3="6.42492"
                           zFract="0.28915032"/>
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                           xFract="0.25296801"
                           y3="4.33939"
                           yFract="0.51414573"
                           z3="8.69856"
                           zFract="0.39147435"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74787441"
                           y3="8.42341"
                           yFract="0.99803436"
                           z3="4.25596"
                           zFract="0.19153735"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.0011173"
                           y3="4.26065"
                           yFract="0.50481635"
                           z3="6.44121"
                           zFract="0.28988344"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50279976"
                           y3="4.31046"
                           yFract="0.51071801"
                           z3="6.49451"
                           zFract="0.29228218"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25118602"
                           y3="4.21971"
                           yFract="0.49996564"
                           z3="4.23655"
                           zFract="0.19066382"/>
                     <atom elementType="Zn"
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                           xFract="0.25908057"
                           y3="8.29618"
                           yFract="0.98295972"
                           z3="8.46217"
                           zFract="0.38083573"/>
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                           xFract="0.5000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="6.27963"
                           yFract="0.74403199"
                           z3="6.41098"
                           zFract="0.28852295"/>
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                           xFract="0.74481635"
                           y3="8.39103"
                           yFract="0.99419787"
                           z3="8.50055"
                           zFract="0.38256301"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a81" 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.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.09093"
                           xFract="0.24774052"
                           y3="2.14326"
                           yFract="0.25394076"
                           z3="9.94828"
                           zFract="0.44771737"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.12916"
                           xFract="0.25227014"
                           y3="2.12775"
                           yFract="0.25210308"
                           z3="6.25833"
                           zFract="0.28165302"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.40444"
                           xFract="0.99578673"
                           y3="6.31099"
                           yFract="0.74774763"
                           z3="8.47403"
                           zFract="0.38136949"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42012"
                           xFract="0.99764455"
                           y3="2.10633"
                           yFract="0.24956517"
                           z3="4.26056"
                           zFract="0.19174437"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32649"
                           xFract="0.74958412"
                           y3="4.22045"
                           yFract="0.50005332"
                           z3="4.19002"
                           zFract="0.18856976"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34473"
                           xFract="0.75174526"
                           y3="4.24452"
                           yFract="0.50290521"
                           z3="8.53225"
                           zFract="0.38398965"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10698"
                           xFract="0.24964218"
                           y3="0.00788"
                           yFract="0.00093365"
                           z3="4.21842"
                           zFract="0.18984788"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23983"
                           xFract="0.50234953"
                           y3="6.34169"
                           yFract="0.75138507"
                           z3="4.22272"
                           zFract="0.1900414"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.07008"
                           xFract="-0.00830332"
                           y3="2.16633"
                           yFract="0.25667417"
                           z3="8.43007"
                           zFract="0.37939109"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30766"
                           xFract="0.74735308"
                           y3="2.15278"
                           yFract="0.25506872"
                           z3="6.32505"
                           zFract="0.28465572"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.42337"
                           xFract="0.99802962"
                           y3="0.00265"
                           yFract="0.00031398"
                           z3="6.37879"
                           zFract="0.28707426"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.31118"
                           xFract="0.51080332"
                           y3="2.13962"
                           yFract="0.25350948"
                           z3="8.51692"
                           zFract="0.38329973"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41444"
                           xFract="0.99697156"
                           y3="6.33229"
                           yFract="0.75027133"
                           z3="4.23562"
                           zFract="0.19062196"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25483"
                           xFract="0.50412678"
                           y3="8.42556"
                           yFract="0.9982891"
                           z3="6.38947"
                           zFract="0.28755491"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23183"
                           xFract="0.50140166"
                           y3="6.31994"
                           yFract="0.74880806"
                           z3="8.7889"
                           zFract="0.39554005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21783"
                           xFract="0.49974289"
                           y3="2.0861"
                           yFract="0.24716825"
                           z3="4.23537"
                           zFract="0.19061071"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3218"
                           xFract="0.74902844"
                           y3="6.31008"
                           yFract="0.74763981"
                           z3="6.42863"
                           zFract="0.28931728"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1364"
                           xFract="0.25312796"
                           y3="4.33709"
                           yFract="0.51387322"
                           z3="8.71267"
                           zFract="0.39210936"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31113"
                           xFract="0.74776422"
                           y3="8.42281"
                           yFract="0.99796327"
                           z3="4.25599"
                           zFract="0.1915387"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01014"
                           xFract="-0.00120142"
                           y3="4.26105"
                           yFract="0.50486374"
                           z3="6.44008"
                           zFract="0.28983258"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24306"
                           xFract="0.50273223"
                           y3="4.31055"
                           yFract="0.51072867"
                           z3="6.49339"
                           zFract="0.29223177"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11945"
                           xFract="0.25111967"
                           y3="4.21928"
                           yFract="0.49991469"
                           z3="4.23704"
                           zFract="0.19068587"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.18618"
                           xFract="0.25902607"
                           y3="8.29852"
                           yFract="0.98323697"
                           z3="8.46462"
                           zFract="0.38094599"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13615"
                           xFract="0.25309834"
                           y3="6.27802"
                           yFract="0.74384123"
                           z3="6.41171"
                           zFract="0.28855581"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28617"
                           xFract="0.74480687"
                           y3="8.39554"
                           yFract="0.99473223"
                           z3="8.50016"
                           zFract="0.38254545"/>
                     <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="0.04046"
                           xFract="0.00479384"
                           y3="2.12339"
                           yFract="0.25158649"
                           z3="6.39488"
                           zFract="0.28779838"/>
                     <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="2.0969"
                           xFract="0.24844787"
                           y3="0.06942"
                           yFract="0.00822512"
                           z3="6.40606"
                           zFract="0.28830153"/>
                     <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="0.0074"
                           xFract="0.00087678"
                           y3="8.43607"
                           yFract="0.99953436"
                           z3="4.28124"
                           zFract="0.19267507"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.43856"
                           xFract="0.99982938"
                           y3="0.03087"
                           yFract="0.00365758"
                           z3="8.52533"
                           zFract="0.38367822"/>
                     <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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                           id="a50"
                           x3="1.97816"
                           xFract="0.23437915"
                           y3="2.09828"
                           yFract="0.24861137"
                           z3="4.25721"
                           zFract="0.19159361"/>
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                           xFract="0.24912796"
                           y3="2.26752"
                           yFract="0.26866351"
                           z3="8.97175"
                           zFract="0.40376913"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49463152"
                           y3="2.01825"
                           yFract="0.23912915"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5000"
                           y3="0.0000"
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                           xFract="0.2500"
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                           zFract="0.09495005"/>
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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.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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                           x3="2.09106"
                           xFract="0.24775592"
                           y3="2.14363"
                           yFract="0.2539846"
                           z3="9.95541"
                           zFract="0.44803825"/>
                     <atom elementType="Ni"
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                           x3="2.13014"
                           xFract="0.25238626"
                           y3="2.12792"
                           yFract="0.25212322"
                           z3="6.26124"
                           zFract="0.28178398"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.40364"
                           xFract="0.99569194"
                           y3="6.31155"
                           yFract="0.74781398"
                           z3="8.47398"
                           zFract="0.38136724"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.41998"
                           xFract="0.99762796"
                           y3="2.10625"
                           yFract="0.24955569"
                           z3="4.26327"
                           zFract="0.19186634"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32587"
                           xFract="0.74951066"
                           y3="4.22001"
                           yFract="0.50000118"
                           z3="4.18878"
                           zFract="0.18851395"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34606"
                           xFract="0.75190284"
                           y3="4.24716"
                           yFract="0.50321801"
                           z3="8.53522"
                           zFract="0.38412331"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10716"
                           xFract="0.24966351"
                           y3="0.00732"
                           yFract="0.0008673"
                           z3="4.21917"
                           zFract="0.18988164"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24021"
                           xFract="0.50239455"
                           y3="6.34143"
                           yFract="0.75135427"
                           z3="4.22305"
                           zFract="0.19005626"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.06771"
                           xFract="-0.00802251"
                           y3="2.16623"
                           yFract="0.25666232"
                           z3="8.43261"
                           zFract="0.3795054"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30784"
                           xFract="0.74737441"
                           y3="2.15335"
                           yFract="0.25513626"
                           z3="6.3242"
                           zFract="0.28461746"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.42486"
                           xFract="0.99820616"
                           y3="0.00256"
                           yFract="0.00030332"
                           z3="6.37956"
                           zFract="0.28710891"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.30941"
                           xFract="0.5105936"
                           y3="2.13966"
                           yFract="0.25351422"
                           z3="8.51949"
                           zFract="0.38341539"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41365"
                           xFract="0.99687796"
                           y3="6.33251"
                           yFract="0.75029739"
                           z3="4.2357"
                           zFract="0.19062556"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2541"
                           xFract="0.50404028"
                           y3="8.42527"
                           yFract="0.99825474"
                           z3="6.38996"
                           zFract="0.28757696"/>
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                           id="a24"
                           x3="4.23147"
                           xFract="0.501359"
                           y3="6.32021"
                           yFract="0.74884005"
                           z3="8.7879"
                           zFract="0.39549505"/>
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                           x3="4.21853"
                           xFract="0.49982583"
                           y3="2.08632"
                           yFract="0.24719431"
                           z3="4.2364"
                           zFract="0.19065707"/>
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                           id="a26"
                           x3="6.32231"
                           xFract="0.74908886"
                           y3="6.30783"
                           yFract="0.74737322"
                           z3="6.43158"
                           zFract="0.28945005"/>
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                           id="a27"
                           x3="2.13735"
                           xFract="0.25324052"
                           y3="4.3365"
                           yFract="0.51380332"
                           z3="8.72057"
                           zFract="0.3924649"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31074"
                           xFract="0.74771801"
                           y3="8.4224"
                           yFract="0.99791469"
                           z3="4.25577"
                           zFract="0.1915288"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="-0.01031"
                           xFract="-0.00122156"
                           y3="4.26158"
                           yFract="0.50492654"
                           z3="6.43935"
                           zFract="0.28979973"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24274"
                           xFract="0.50269431"
                           y3="4.31061"
                           yFract="0.51073578"
                           z3="6.49255"
                           zFract="0.29219397"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.1192"
                           xFract="0.25109005"
                           y3="4.2194"
                           yFract="0.49992891"
                           z3="4.23761"
                           zFract="0.19071152"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.18557"
                           xFract="0.25895379"
                           y3="8.29957"
                           yFract="0.98336137"
                           z3="8.46596"
                           zFract="0.3810063"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.13619"
                           xFract="0.25310308"
                           y3="6.27678"
                           yFract="0.74369431"
                           z3="6.41068"
                           zFract="0.28850945"/>
                     <atom elementType="Zn"
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                           x3="6.28579"
                           xFract="0.74476185"
                           y3="8.39638"
                           yFract="0.99483175"
                           z3="8.49984"
                           zFract="0.38253105"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.03994"
                           xFract="0.00473223"
                           y3="2.12373"
                           yFract="0.25162678"
                           z3="6.39648"
                           zFract="0.28787039"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09775"
                           xFract="0.24854858"
                           y3="0.07047"
                           yFract="0.00834953"
                           z3="6.40568"
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                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a81" 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="2.09175"
                           xFract="0.24783768"
                           y3="2.14395"
                           yFract="0.25402251"
                           z3="9.99528"
                           zFract="0.44983258"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1346"
                           xFract="0.25291469"
                           y3="2.12897"
                           yFract="0.25224763"
                           z3="6.2717"
                           zFract="0.28225473"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.40068"
                           xFract="0.99534123"
                           y3="6.31376"
                           yFract="0.74807583"
                           z3="8.47394"
                           zFract="0.38136544"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.41938"
                           xFract="0.99755687"
                           y3="2.10557"
                           yFract="0.24947512"
                           z3="4.27481"
                           zFract="0.19238569"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32291"
                           xFract="0.74915995"
                           y3="4.21825"
                           yFract="0.49979265"
                           z3="4.18274"
                           zFract="0.18824212"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35056"
                           xFract="0.75243602"
                           y3="4.25758"
                           yFract="0.50445261"
                           z3="8.54988"
                           zFract="0.38478308"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10797"
                           xFract="0.24975948"
                           y3="0.00493"
                           yFract="0.00058412"
                           z3="4.22255"
                           zFract="0.19003375"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24255"
                           xFract="0.5026718"
                           y3="6.34061"
                           yFract="0.75125711"
                           z3="4.22434"
                           zFract="0.19011431"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.05899"
                           xFract="-0.00698934"
                           y3="2.16502"
                           yFract="0.25651896"
                           z3="8.44297"
                           zFract="0.37997165"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30834"
                           xFract="0.74743365"
                           y3="2.15591"
                           yFract="0.25543957"
                           z3="6.3195"
                           zFract="0.28440594"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.43129"
                           xFract="0.99896801"
                           y3="0.00182"
                           yFract="0.00021564"
                           z3="6.38356"
                           zFract="0.28728893"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.3037"
                           xFract="0.50991706"
                           y3="2.13928"
                           yFract="0.25346919"
                           z3="8.53131"
                           zFract="0.38394734"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.40958"
                           xFract="0.99639573"
                           y3="6.33372"
                           yFract="0.75044076"
                           z3="4.23582"
                           zFract="0.19063096"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25127"
                           xFract="0.50370498"
                           y3="8.42385"
                           yFract="0.99808649"
                           z3="6.39274"
                           zFract="0.28770207"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2314"
                           xFract="0.50135071"
                           y3="6.32181"
                           yFract="0.74902962"
                           z3="8.7837"
                           zFract="0.39530603"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22152"
                           xFract="0.50018009"
                           y3="2.08682"
                           yFract="0.24725355"
                           z3="4.24082"
                           zFract="0.19085599"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32465"
                           xFract="0.74936611"
                           y3="6.29781"
                           yFract="0.74618602"
                           z3="6.44493"
                           zFract="0.29005086"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14161"
                           xFract="0.25374526"
                           y3="4.33608"
                           yFract="0.51375355"
                           z3="8.75468"
                           zFract="0.3940"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3095"
                           xFract="0.74757109"
                           y3="8.42038"
                           yFract="0.99767536"
                           z3="4.25492"
                           zFract="0.19149055"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01093"
                           xFract="-0.00129502"
                           y3="4.26414"
                           yFract="0.50522986"
                           z3="6.43672"
                           zFract="0.28968137"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24144"
                           xFract="0.50254028"
                           y3="4.31078"
                           yFract="0.51075592"
                           z3="6.48976"
                           zFract="0.29206841"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11806"
                           xFract="0.25095498"
                           y3="4.22015"
                           yFract="0.50001777"
                           z3="4.23976"
                           zFract="0.19080828"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.18248"
                           xFract="0.25858768"
                           y3="8.30166"
                           yFract="0.983609"
                           z3="8.47124"
                           zFract="0.38124392"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13635"
                           xFract="0.25312204"
                           y3="6.27116"
                           yFract="0.74302844"
                           z3="6.40603"
                           zFract="0.28830018"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28391"
                           xFract="0.7445391"
                           y3="8.3988"
                           yFract="0.99511848"
                           z3="8.4985"
                           zFract="0.38247075"/>
                     <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="0.03749"
                           xFract="0.00444194"
                           y3="2.12489"
                           yFract="0.25176422"
                           z3="6.40278"
                           zFract="0.28815392"/>
                     <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="2.10164"
                           xFract="0.24900948"
                           y3="0.07516"
                           yFract="0.00890521"
                           z3="6.40463"
                           zFract="0.28823717"/>
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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="0.01051"
                           xFract="0.00124526"
                           y3="8.43973"
                           yFract="0.99996801"
                           z3="4.28467"
                           zFract="0.19282943"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00527"
                           xFract="0.00062441"
                           y3="0.03108"
                           yFract="0.00368246"
                           z3="8.52778"
                           zFract="0.38378848"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.234109"
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                           yFract="0.24880213"
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                           yFract="0.27064573"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.49483768"
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                           yFract="0.23905924"
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                           zFract="0.29228443"/>
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                           xFract="0.7500"
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                           zFract="0.09495005"/>
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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.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.09185"
                           xFract="0.24784953"
                           y3="2.14369"
                           yFract="0.25399171"
                           z3="10.00134"
                           zFract="0.45010531"/>
                     <atom elementType="Ni"
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                           x3="2.1351"
                           xFract="0.25297393"
                           y3="2.12915"
                           yFract="0.25226896"
                           z3="6.27227"
                           zFract="0.28228038"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.40048"
                           xFract="0.99531754"
                           y3="6.31393"
                           yFract="0.74809597"
                           z3="8.47397"
                           zFract="0.38136679"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.41932"
                           xFract="0.99754976"
                           y3="2.10543"
                           yFract="0.24945853"
                           z3="4.27594"
                           zFract="0.19243654"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32255"
                           xFract="0.7491173"
                           y3="4.2181"
                           yFract="0.49977488"
                           z3="4.18197"
                           zFract="0.18820747"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35072"
                           xFract="0.75245498"
                           y3="4.2584"
                           yFract="0.50454976"
                           z3="8.55176"
                           zFract="0.38486769"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10806"
                           xFract="0.24977014"
                           y3="0.0047"
                           yFract="0.00055687"
                           z3="4.22292"
                           zFract="0.19005041"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24293"
                           xFract="0.50271682"
                           y3="6.3406"
                           yFract="0.75125592"
                           z3="4.22444"
                           zFract="0.19011881"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.05846"
                           xFract="-0.00692654"
                           y3="2.16472"
                           yFract="0.25648341"
                           z3="8.44388"
                           zFract="0.3800126"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30833"
                           xFract="0.74743246"
                           y3="2.15619"
                           yFract="0.25547275"
                           z3="6.31878"
                           zFract="0.28437354"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.43193"
                           xFract="0.99904384"
                           y3="0.00167"
                           yFract="0.00019787"
                           z3="6.38412"
                           zFract="0.28731413"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.30356"
                           xFract="0.50990047"
                           y3="2.13912"
                           yFract="0.25345024"
                           z3="8.53266"
                           zFract="0.3840081"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.40903"
                           xFract="0.99633057"
                           y3="6.33391"
                           yFract="0.75046327"
                           z3="4.23578"
                           zFract="0.19062916"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25105"
                           xFract="0.50367891"
                           y3="8.42367"
                           yFract="0.99806517"
                           z3="6.39316"
                           zFract="0.28772097"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23173"
                           xFract="0.50138981"
                           y3="6.32207"
                           yFract="0.74906043"
                           z3="8.78331"
                           zFract="0.39528848"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22182"
                           xFract="0.50021564"
                           y3="2.08676"
                           yFract="0.24724645"
                           z3="4.24126"
                           zFract="0.19087579"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32492"
                           xFract="0.7493981"
                           y3="6.29674"
                           yFract="0.74605924"
                           z3="6.44641"
                           zFract="0.29011746"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14208"
                           xFract="0.25380095"
                           y3="4.33652"
                           yFract="0.51380569"
                           z3="8.7581"
                           zFract="0.39415392"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.30948"
                           xFract="0.74756872"
                           y3="8.42012"
                           yFract="0.99764455"
                           z3="4.25486"
                           zFract="0.19148785"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="-0.01096"
                           xFract="-0.00129858"
                           y3="4.26445"
                           yFract="0.50526659"
                           z3="6.43658"
                           zFract="0.28967507"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24133"
                           xFract="0.50252725"
                           y3="4.31077"
                           yFract="0.51075474"
                           z3="6.48967"
                           zFract="0.29206436"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11792"
                           xFract="0.25093839"
                           y3="4.22027"
                           yFract="0.50003199"
                           z3="4.2399"
                           zFract="0.19081458"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.18207"
                           xFract="0.2585391"
                           y3="8.30131"
                           yFract="0.98356754"
                           z3="8.47166"
                           zFract="0.38126283"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13636"
                           xFract="0.25312322"
                           y3="6.27053"
                           yFract="0.74295379"
                           z3="6.40552"
                           zFract="0.28827723"/>
                     <atom elementType="Zn"
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                           x3="6.28366"
                           xFract="0.74450948"
                           y3="8.39876"
                           yFract="0.99511374"
                           z3="8.49836"
                           zFract="0.38246445"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.03719"
                           xFract="0.0044064"
                           y3="2.12493"
                           yFract="0.25176896"
                           z3="6.40327"
                           zFract="0.28817597"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24906161"
                           y3="0.07566"
                           yFract="0.00896445"
                           z3="6.40465"
                           zFract="0.28823807"/>
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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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                           xFract="0.00127607"
                           y3="0.00003"
                           yFract="0.00000355"
                           z3="4.28501"
                           zFract="0.19284473"/>
                     <atom elementType="O"
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                           xFract="0.00069787"
                           y3="0.03139"
                           yFract="0.00371919"
                           z3="8.52818"
                           zFract="0.38380648"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
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                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a81" 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="2.09225"
                           xFract="0.24789692"
                           y3="2.14309"
                           yFract="0.25392062"
                           z3="10.02062"
                           zFract="0.450973"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.13681"
                           xFract="0.25317654"
                           y3="2.12982"
                           yFract="0.25234834"
                           z3="6.27372"
                           zFract="0.28234563"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.40001"
                           xFract="0.99526185"
                           y3="6.31441"
                           yFract="0.74815284"
                           z3="8.47418"
                           zFract="0.38137624"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.41914"
                           xFract="0.99752844"
                           y3="2.10485"
                           yFract="0.24938981"
                           z3="4.2796"
                           zFract="0.19260126"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32133"
                           xFract="0.74897275"
                           y3="4.21772"
                           yFract="0.49972986"
                           z3="4.17928"
                           zFract="0.18808641"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35102"
                           xFract="0.75249052"
                           y3="4.26062"
                           yFract="0.5048128"
                           z3="8.55862"
                           zFract="0.38517642"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10833"
                           xFract="0.24980213"
                           y3="0.00397"
                           yFract="0.00047038"
                           z3="4.22417"
                           zFract="0.19010666"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24435"
                           xFract="0.50288507"
                           y3="6.34068"
                           yFract="0.7512654"
                           z3="4.22472"
                           zFract="0.19013141"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.05707"
                           xFract="-0.00676185"
                           y3="2.16364"
                           yFract="0.25635545"
                           z3="8.4469"
                           zFract="0.38014851"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30823"
                           xFract="0.74742062"
                           y3="2.15715"
                           yFract="0.25558649"
                           z3="6.31646"
                           zFract="0.28426913"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.43404"
                           xFract="0.99929384"
                           y3="0.00108"
                           yFract="0.00012796"
                           z3="6.38613"
                           zFract="0.28740459"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.30356"
                           xFract="0.50990047"
                           y3="2.13853"
                           yFract="0.25338033"
                           z3="8.53745"
                           zFract="0.38422367"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.40704"
                           xFract="0.99609479"
                           y3="6.33461"
                           yFract="0.75054621"
                           z3="4.23558"
                           zFract="0.19062016"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25043"
                           xFract="0.50360545"
                           y3="8.42306"
                           yFract="0.99799289"
                           z3="6.39478"
                           zFract="0.28779388"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2331"
                           xFract="0.50155213"
                           y3="6.32302"
                           yFract="0.74917299"
                           z3="8.7820"
                           zFract="0.39522952"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22272"
                           xFract="0.50032227"
                           y3="2.08643"
                           yFract="0.24720735"
                           z3="4.24275"
                           zFract="0.19094284"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32592"
                           xFract="0.74951659"
                           y3="6.29298"
                           yFract="0.74561374"
                           z3="6.45159"
                           zFract="0.29035059"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14373"
                           xFract="0.25399645"
                           y3="4.33851"
                           yFract="0.51404147"
                           z3="8.77011"
                           zFract="0.39469442"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.30951"
                           xFract="0.74757227"
                           y3="8.41915"
                           yFract="0.99752962"
                           z3="4.25474"
                           zFract="0.19148245"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.0111"
                           xFract="-0.00131517"
                           y3="4.26555"
                           yFract="0.50539692"
                           z3="6.43631"
                           zFract="0.28966292"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24096"
                           xFract="0.50248341"
                           y3="4.31072"
                           yFract="0.51074882"
                           z3="6.48965"
                           zFract="0.29206346"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11742"
                           xFract="0.25087915"
                           y3="4.22075"
                           yFract="0.50008886"
                           z3="4.24026"
                           zFract="0.19083078"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1806"
                           xFract="0.25836493"
                           y3="8.29951"
                           yFract="0.98335427"
                           z3="8.47299"
                           zFract="0.38132268"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13641"
                           xFract="0.25312915"
                           y3="6.2683"
                           yFract="0.74268957"
                           z3="6.40385"
                           zFract="0.28820207"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.2828"
                           xFract="0.74440758"
                           y3="8.39852"
                           yFract="0.99508531"
                           z3="8.49793"
                           zFract="0.38244509"/>
                     <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="0.03618"
                           xFract="0.00428673"
                           y3="2.12507"
                           yFract="0.25178555"
                           z3="6.40485"
                           zFract="0.28824707"/>
                     <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="2.10368"
                           xFract="0.24925118"
                           y3="0.07747"
                           yFract="0.00917891"
                           z3="6.40499"
                           zFract="0.28825338"/>
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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="0.0013827"
                           y3="0.00107"
                           yFract="0.00012678"
                           z3="4.2862"
                           zFract="0.19289829"/>
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                           xFract="0.00096919"
                           y3="0.03263"
                           yFract="0.00386611"
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                           zFract="0.38387579"/>
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.09284"
                           xFract="0.24796682"
                           y3="2.14286"
                           yFract="0.25389336"
                           z3="10.0421"
                           zFract="0.45193969"/>
                     <atom elementType="Ni"
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                           x3="2.13896"
                           xFract="0.25343128"
                           y3="2.13077"
                           yFract="0.2524609"
                           z3="6.27467"
                           zFract="0.28238839"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39976"
                           xFract="0.99523223"
                           y3="6.3148"
                           yFract="0.74819905"
                           z3="8.47462"
                           zFract="0.38139604"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.41897"
                           xFract="0.99750829"
                           y3="2.10398"
                           yFract="0.24928673"
                           z3="4.28387"
                           zFract="0.19279343"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.31987"
                           xFract="0.74879976"
                           y3="4.21746"
                           yFract="0.49969905"
                           z3="4.1758"
                           zFract="0.18792979"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35096"
                           xFract="0.75248341"
                           y3="4.26238"
                           yFract="0.50502133"
                           z3="8.5679"
                           zFract="0.38559406"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10866"
                           xFract="0.24984123"
                           y3="0.00314"
                           yFract="0.00037204"
                           z3="4.2257"
                           zFract="0.19017552"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24627"
                           xFract="0.50311256"
                           y3="6.34096"
                           yFract="0.75129858"
                           z3="4.22501"
                           zFract="0.19014446"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.05605"
                           xFract="-0.006641"
                           y3="2.16218"
                           yFract="0.25618246"
                           z3="8.4505"
                           zFract="0.38031053"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30801"
                           xFract="0.74739455"
                           y3="2.15835"
                           yFract="0.25572867"
                           z3="6.31377"
                           zFract="0.28414806"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.43655"
                           xFract="0.99959123"
                           y3="0.00024"
                           yFract="0.00002844"
                           z3="6.38883"
                           zFract="0.2875261"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.30438"
                           xFract="0.50999763"
                           y3="2.13773"
                           yFract="0.25328555"
                           z3="8.54377"
                           zFract="0.3845081"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.4044"
                           xFract="0.99578199"
                           y3="6.3356"
                           yFract="0.75066351"
                           z3="4.23525"
                           zFract="0.19060531"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24983"
                           xFract="0.50353436"
                           y3="8.42233"
                           yFract="0.9979064"
                           z3="6.3971"
                           zFract="0.28789829"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23525"
                           xFract="0.50180687"
                           y3="6.32433"
                           yFract="0.7493282"
                           z3="8.78041"
                           zFract="0.39515797"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22368"
                           xFract="0.50043602"
                           y3="2.08581"
                           yFract="0.24713389"
                           z3="4.24457"
                           zFract="0.19102475"/>
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                           id="a26"
                           x3="6.32732"
                           xFract="0.74968246"
                           y3="6.2881"
                           yFract="0.74503555"
                           z3="6.45827"
                           zFract="0.29065122"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1459"
                           xFract="0.25425355"
                           y3="4.34186"
                           yFract="0.51443839"
                           z3="8.78561"
                           zFract="0.39539199"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.30975"
                           xFract="0.74760071"
                           y3="8.41777"
                           yFract="0.99736611"
                           z3="4.25473"
                           zFract="0.191482"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="-0.01131"
                           xFract="-0.00134005"
                           y3="4.26697"
                           yFract="0.50556517"
                           z3="6.43634"
                           zFract="0.28966427"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="4.24056"
                           xFract="0.50243602"
                           y3="4.3106"
                           yFract="0.5107346"
                           z3="6.49013"
                           zFract="0.29208506"/>
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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="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1167"
                           xFract="0.25079384"
                           y3="4.22143"
                           yFract="0.50016943"
                           z3="4.24052"
                           zFract="0.19084248"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.17863"
                           xFract="0.25813152"
                           y3="8.2962"
                           yFract="0.98296209"
                           z3="8.47449"
                           zFract="0.38139019"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2531327"
                           y3="6.26536"
                           yFract="0.74234123"
                           z3="6.40194"
                           zFract="0.28811611"/>
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                           xFract="0.7442737"
                           y3="8.39802"
                           yFract="0.99502607"
                           z3="8.49744"
                           zFract="0.38242304"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00413744"
                           y3="2.12521"
                           yFract="0.25180213"
                           z3="6.40667"
                           zFract="0.28832898"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24950237"
                           y3="0.07988"
                           yFract="0.00946445"
                           z3="6.40582"
                           zFract="0.28829073"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00151303"
                           y3="0.0024"
                           yFract="0.00028436"
                           z3="4.28781"
                           zFract="0.19297075"/>
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                           xFract="0.00134716"
                           y3="0.03443"
                           yFract="0.00407938"
                           z3="8.53195"
                           zFract="0.38397615"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23409953"
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                           yFract="0.24901777"
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                           xFract="0.24869787"
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                           yFract="0.27279028"
                           z3="9.06686"
                           zFract="0.4080495"/>
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                           yFract="0.2500"
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                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a81" 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.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.09358"
                           xFract="0.2480545"
                           y3="2.14256"
                           yFract="0.25385782"
                           z3="10.06932"
                           zFract="0.45316472"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.14168"
                           xFract="0.25375355"
                           y3="2.13198"
                           yFract="0.25260427"
                           z3="6.27587"
                           zFract="0.28244239"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39945"
                           xFract="0.9951955"
                           y3="6.31529"
                           yFract="0.74825711"
                           z3="8.47519"
                           zFract="0.38142169"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.41875"
                           xFract="0.99748223"
                           y3="2.10288"
                           yFract="0.2491564"
                           z3="4.28928"
                           zFract="0.1930369"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.31801"
                           xFract="0.74857938"
                           y3="4.21713"
                           yFract="0.49965995"
                           z3="4.17138"
                           zFract="0.18773087"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35089"
                           xFract="0.75247512"
                           y3="4.26461"
                           yFract="0.50528555"
                           z3="8.57966"
                           zFract="0.38612331"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10906"
                           xFract="0.24988863"
                           y3="0.00209"
                           yFract="0.00024763"
                           z3="4.22764"
                           zFract="0.19026283"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24871"
                           xFract="0.50340166"
                           y3="6.34131"
                           yFract="0.75134005"
                           z3="4.22538"
                           zFract="0.19016112"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.05475"
                           xFract="-0.00648697"
                           y3="2.16034"
                           yFract="0.25596445"
                           z3="8.45506"
                           zFract="0.38051575"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30773"
                           xFract="0.74736137"
                           y3="2.15988"
                           yFract="0.25590995"
                           z3="6.31036"
                           zFract="0.2839946"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00026"
                           xFract="-0.00003081"
                           y3="-0.00083"
                           yFract="-0.00009834"
                           z3="6.39226"
                           zFract="0.28768047"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.30541"
                           xFract="0.51011967"
                           y3="2.13672"
                           yFract="0.25316588"
                           z3="8.55179"
                           zFract="0.38486904"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.40106"
                           xFract="0.99538626"
                           y3="6.33684"
                           yFract="0.75081043"
                           z3="4.23484"
                           zFract="0.19058686"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24908"
                           xFract="0.5034455"
                           y3="8.42141"
                           yFract="0.99779739"
                           z3="6.40004"
                           zFract="0.2880306"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23797"
                           xFract="0.50212915"
                           y3="6.3260"
                           yFract="0.74952607"
                           z3="8.7784"
                           zFract="0.39506751"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22491"
                           xFract="0.50058175"
                           y3="2.08502"
                           yFract="0.24704028"
                           z3="4.24689"
                           zFract="0.19112916"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32911"
                           xFract="0.74989455"
                           y3="6.28191"
                           yFract="0.74430213"
                           z3="6.46674"
                           zFract="0.2910324"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14865"
                           xFract="0.25457938"
                           y3="4.3461"
                           yFract="0.51494076"
                           z3="8.80527"
                           zFract="0.39627678"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31005"
                           xFract="0.74763626"
                           y3="8.41603"
                           yFract="0.99715995"
                           z3="4.25472"
                           zFract="0.19148155"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="-0.01156"
                           xFract="-0.00136967"
                           y3="4.26878"
                           yFract="0.50577962"
                           z3="6.43638"
                           zFract="0.28966607"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24005"
                           xFract="0.50237559"
                           y3="4.31045"
                           yFract="0.51071682"
                           z3="6.49074"
                           zFract="0.29211251"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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="0.2506872"
                           y3="4.22229"
                           yFract="0.50027133"
                           z3="4.24084"
                           zFract="0.19085689"/>
                     <atom elementType="Zn"
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                           x3="2.17614"
                           xFract="0.25783649"
                           y3="8.29199"
                           yFract="0.98246327"
                           z3="8.47639"
                           zFract="0.3814757"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.25313863"
                           y3="6.26163"
                           yFract="0.74189929"
                           z3="6.39952"
                           zFract="0.2880072"/>
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                           xFract="0.74410427"
                           y3="8.39739"
                           yFract="0.99495142"
                           z3="8.49682"
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                           xFract="0.0000"
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                           xFract="0.00394787"
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                           yFract="0.25182346"
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                           zFract="0.28843339"/>
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                           xFract="0.24982227"
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                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
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                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.0936"
                           xFract="0.24805687"
                           y3="2.14361"
                           yFract="0.25398223"
                           z3="10.06609"
                           zFract="0.45301935"/>
                     <atom elementType="Ni"
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                           x3="2.14144"
                           xFract="0.25372512"
                           y3="2.13187"
                           yFract="0.25259123"
                           z3="6.27488"
                           zFract="0.28239784"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.40006"
                           xFract="0.99526777"
                           y3="6.31474"
                           yFract="0.74819194"
                           z3="8.47589"
                           zFract="0.3814532"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.41899"
                           xFract="0.99751066"
                           y3="2.10287"
                           yFract="0.24915521"
                           z3="4.2880"
                           zFract="0.1929793"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.31823"
                           xFract="0.74860545"
                           y3="4.21761"
                           yFract="0.49971682"
                           z3="4.17182"
                           zFract="0.18775068"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35095"
                           xFract="0.75248223"
                           y3="4.26239"
                           yFract="0.50502251"
                           z3="8.58015"
                           zFract="0.38614536"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10892"
                           xFract="0.24987204"
                           y3="0.00234"
                           yFract="0.00027725"
                           z3="4.22745"
                           zFract="0.19025428"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24843"
                           xFract="0.50336848"
                           y3="6.34165"
                           yFract="0.75138033"
                           z3="4.22528"
                           zFract="0.19015662"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.05564"
                           xFract="-0.00659242"
                           y3="2.16078"
                           yFract="0.25601659"
                           z3="8.4550"
                           zFract="0.38051305"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30761"
                           xFract="0.74734716"
                           y3="2.15981"
                           yFract="0.25590166"
                           z3="6.31205"
                           zFract="0.28407066"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00074"
                           xFract="-0.00008768"
                           y3="-0.00081"
                           yFract="-0.00009597"
                           z3="6.39231"
                           zFract="0.28768272"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.30625"
                           xFract="0.51021919"
                           y3="2.13694"
                           yFract="0.25319194"
                           z3="8.5522"
                           zFract="0.38488749"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.40141"
                           xFract="0.99542773"
                           y3="6.33685"
                           yFract="0.75081161"
                           z3="4.23473"
                           zFract="0.19058191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24947"
                           xFract="0.50349171"
                           y3="8.42171"
                           yFract="0.99783294"
                           z3="6.40045"
                           zFract="0.28804905"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23822"
                           xFract="0.50215877"
                           y3="6.32609"
                           yFract="0.74953673"
                           z3="8.7787"
                           zFract="0.39508101"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22431"
                           xFract="0.50051066"
                           y3="2.08478"
                           yFract="0.24701185"
                           z3="4.24666"
                           zFract="0.19111881"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32951"
                           xFract="0.74994194"
                           y3="6.28177"
                           yFract="0.74428555"
                           z3="6.46664"
                           zFract="0.2910279"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14877"
                           xFract="0.2545936"
                           y3="4.34665"
                           yFract="0.51500592"
                           z3="8.80619"
                           zFract="0.39631818"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31036"
                           xFract="0.74767299"
                           y3="8.41585"
                           yFract="0.99713863"
                           z3="4.2551"
                           zFract="0.19149865"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01182"
                           xFract="-0.00140047"
                           y3="4.26868"
                           yFract="0.50576777"
                           z3="6.43728"
                           zFract="0.28970657"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24028"
                           xFract="0.50240284"
                           y3="4.31035"
                           yFract="0.51070498"
                           z3="6.49191"
                           zFract="0.29216517"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11562"
                           xFract="0.25066588"
                           y3="4.2225"
                           yFract="0.50029621"
                           z3="4.24046"
                           zFract="0.19083978"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.17628"
                           xFract="0.25785308"
                           y3="8.29071"
                           yFract="0.98231161"
                           z3="8.47635"
                           zFract="0.3814739"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13656"
                           xFract="0.25314692"
                           y3="6.26148"
                           yFract="0.74188152"
                           z3="6.40033"
                           zFract="0.28804365"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28031"
                           xFract="0.74411256"
                           y3="8.39759"
                           yFract="0.99497512"
                           z3="8.49722"
                           zFract="0.38241314"/>
                     <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="0.03351"
                           xFract="0.00397038"
                           y3="2.12557"
                           yFract="0.25184479"
                           z3="6.40899"
                           zFract="0.28843339"/>
                     <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="2.10855"
                           xFract="0.2498282"
                           y3="0.08307"
                           yFract="0.00984242"
                           z3="6.40788"
                           zFract="0.28838344"/>
                     <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="0.0140"
                           xFract="0.00165877"
                           y3="0.00407"
                           yFract="0.00048223"
                           z3="4.28984"
                           zFract="0.19306211"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01594"
                           xFract="0.00188863"
                           y3="0.03637"
                           yFract="0.00430924"
                           z3="8.53491"
                           zFract="0.38410936"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="1.97601"
                           xFract="0.23412441"
                           y3="2.1026"
                           yFract="0.24912322"
                           z3="4.25972"
                           zFract="0.19170657"/>
                     <atom elementType="O"
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                           x3="2.09827"
                           xFract="0.24861019"
                           y3="2.31333"
                           yFract="0.27409123"
                           z3="9.1024"
                           zFract="0.40964896"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.1783"
                           xFract="0.49505924"
                           y3="2.01623"
                           yFract="0.23888981"
                           z3="6.51392"
                           zFract="0.29315572"/>
                     <atom elementType="O"
                           id="a54"
                           x3="6.3300"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a81" 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.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.09357"
                           xFract="0.24805332"
                           y3="2.14487"
                           yFract="0.25413152"
                           z3="10.06543"
                           zFract="0.45298965"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.14078"
                           xFract="0.25364692"
                           y3="2.13156"
                           yFract="0.2525545"
                           z3="6.2725"
                           zFract="0.28229073"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.40132"
                           xFract="0.99541706"
                           y3="6.31337"
                           yFract="0.74802962"
                           z3="8.47772"
                           zFract="0.38153555"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.41951"
                           xFract="0.99757227"
                           y3="2.10287"
                           yFract="0.24915521"
                           z3="4.28462"
                           zFract="0.19282718"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.31873"
                           xFract="0.74866469"
                           y3="4.21868"
                           yFract="0.4998436"
                           z3="4.17302"
                           zFract="0.18780468"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35109"
                           xFract="0.75249882"
                           y3="4.25751"
                           yFract="0.50444431"
                           z3="8.58111"
                           zFract="0.38618857"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10855"
                           xFract="0.2498282"
                           y3="0.00293"
                           yFract="0.00034716"
                           z3="4.2269"
                           zFract="0.19022952"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24759"
                           xFract="0.50326896"
                           y3="6.34245"
                           yFract="0.75147512"
                           z3="4.22508"
                           zFract="0.19014761"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.0576"
                           xFract="-0.00682464"
                           y3="2.16192"
                           yFract="0.25615166"
                           z3="8.45479"
                           zFract="0.3805036"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30734"
                           xFract="0.74731517"
                           y3="2.15966"
                           yFract="0.25588389"
                           z3="6.31611"
                           zFract="0.28425338"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00197"
                           xFract="-0.00023341"
                           y3="-0.00073"
                           yFract="-0.00008649"
                           z3="6.39233"
                           zFract="0.28768362"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.30803"
                           xFract="0.51043009"
                           y3="2.13749"
                           yFract="0.25325711"
                           z3="8.55309"
                           zFract="0.38492754"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.40245"
                           xFract="0.99555095"
                           y3="6.33679"
                           yFract="0.7508045"
                           z3="4.23451"
                           zFract="0.19057201"/>
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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="a23"
                           x3="4.25041"
                           xFract="0.50360308"
                           y3="8.42243"
                           yFract="0.99791825"
                           z3="6.40138"
                           zFract="0.28809091"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23889"
                           xFract="0.50223815"
                           y3="6.3263"
                           yFract="0.74956161"
                           z3="8.77956"
                           zFract="0.39511971"/>
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                           id="a25"
                           x3="4.22284"
                           xFract="0.50033649"
                           y3="2.0843"
                           yFract="0.24695498"
                           z3="4.2460"
                           zFract="0.19108911"/>
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                           x3="6.33052"
                           xFract="0.75006161"
                           y3="6.28165"
                           yFract="0.74427133"
                           z3="6.46621"
                           zFract="0.29100855"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14901"
                           xFract="0.25462204"
                           y3="4.34778"
                           yFract="0.51513981"
                           z3="8.8080"
                           zFract="0.39639964"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31114"
                           xFract="0.7477654"
                           y3="8.41547"
                           yFract="0.9970936"
                           z3="4.25599"
                           zFract="0.1915387"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="-0.01245"
                           xFract="-0.00147512"
                           y3="4.26846"
                           yFract="0.50574171"
                           z3="6.43953"
                           zFract="0.28980783"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="4.24085"
                           xFract="0.50247038"
                           y3="4.31014"
                           yFract="0.51068009"
                           z3="6.49483"
                           zFract="0.29229658"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25061967"
                           y3="4.22303"
                           yFract="0.500359"
                           z3="4.23961"
                           zFract="0.19080153"/>
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                           xFract="0.2579064"
                           y3="8.28784"
                           yFract="0.98197156"
                           z3="8.47625"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           yFract="0.0000"
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                           xFract="0.25316469"
                           y3="6.26117"
                           yFract="0.74184479"
                           z3="6.40239"
                           zFract="0.28813636"/>
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                           xFract="0.74414336"
                           y3="8.39786"
                           yFract="0.99500711"
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                           xFract="0.0000"
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                           yFract="0.25189336"
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                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
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                     <bond atomRefs2="a37 a71" order="S"/>
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                     <bond atomRefs2="a39 a56" order="S"/>
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                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a81" 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.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.09345"
                           xFract="0.2480391"
                           y3="2.14619"
                           yFract="0.25428791"
                           z3="10.07091"
                           zFract="0.45323627"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.13935"
                           xFract="0.25347749"
                           y3="2.13088"
                           yFract="0.25247393"
                           z3="6.26772"
                           zFract="0.28207561"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.4037"
                           xFract="0.99569905"
                           y3="6.31056"
                           yFract="0.74769668"
                           z3="8.48158"
                           zFract="0.38170927"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42048"
                           xFract="0.9976872"
                           y3="2.1029"
                           yFract="0.24915877"
                           z3="4.27753"
                           zFract="0.1925081"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.31974"
                           xFract="0.74878436"
                           y3="4.22075"
                           yFract="0.50008886"
                           z3="4.17557"
                           zFract="0.18791944"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35138"
                           xFract="0.75253318"
                           y3="4.24808"
                           yFract="0.50332701"
                           z3="8.58284"
                           zFract="0.38626643"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1078"
                           xFract="0.24973934"
                           y3="0.00413"
                           yFract="0.00048934"
                           z3="4.22573"
                           zFract="0.19017687"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24576"
                           xFract="0.50305213"
                           y3="6.34408"
                           yFract="0.75166825"
                           z3="4.22468"
                           zFract="0.19012961"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.06141"
                           xFract="-0.00727607"
                           y3="2.16432"
                           yFract="0.25643602"
                           z3="8.45429"
                           zFract="0.3804811"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30682"
                           xFract="0.74725355"
                           y3="2.15934"
                           yFract="0.25584597"
                           z3="6.32432"
                           zFract="0.28462286"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00454"
                           xFract="-0.00053791"
                           y3="-0.00052"
                           yFract="-0.00006161"
                           z3="6.39231"
                           zFract="0.28768272"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.31139"
                           xFract="0.5108282"
                           y3="2.13863"
                           yFract="0.25339218"
                           z3="8.55479"
                           zFract="0.38500405"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.40471"
                           xFract="0.99581872"
                           y3="6.33663"
                           yFract="0.75078555"
                           z3="4.23409"
                           zFract="0.19055311"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25232"
                           xFract="0.50382938"
                           y3="8.42386"
                           yFract="0.99808768"
                           z3="6.40323"
                           zFract="0.28817417"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2403"
                           xFract="0.50240521"
                           y3="6.32667"
                           yFract="0.74960545"
                           z3="8.78146"
                           zFract="0.39520522"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21983"
                           xFract="0.49997986"
                           y3="2.08341"
                           yFract="0.24684953"
                           z3="4.24452"
                           zFract="0.1910225"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33259"
                           xFract="0.75030687"
                           y3="6.28161"
                           yFract="0.74426659"
                           z3="6.46513"
                           zFract="0.29095995"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.14946"
                           xFract="0.25467536"
                           y3="4.34985"
                           yFract="0.51538507"
                           z3="8.81124"
                           zFract="0.39654545"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31275"
                           xFract="0.74795616"
                           y3="8.41476"
                           yFract="0.99700948"
                           z3="4.25777"
                           zFract="0.19161881"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01372"
                           xFract="-0.00162559"
                           y3="4.26802"
                           yFract="0.50568957"
                           z3="6.44417"
                           zFract="0.29001665"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24203"
                           xFract="0.50261019"
                           y3="4.30974"
                           yFract="0.5106327"
                           z3="6.50082"
                           zFract="0.29256616"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11448"
                           xFract="0.25053081"
                           y3="4.22414"
                           yFract="0.50049052"
                           z3="4.23794"
                           zFract="0.19072637"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.17773"
                           xFract="0.25802488"
                           y3="8.28223"
                           yFract="0.98130687"
                           z3="8.47608"
                           zFract="0.38146175"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13703"
                           xFract="0.25320261"
                           y3="6.26062"
                           yFract="0.74177962"
                           z3="6.40667"
                           zFract="0.28832898"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28114"
                           xFract="0.7442109"
                           y3="8.3982"
                           yFract="0.99504739"
                           z3="8.50066"
                           zFract="0.38256796"/>
                     <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="0.03493"
                           xFract="0.00413863"
                           y3="2.12678"
                           yFract="0.25198815"
                           z3="6.4089"
                           zFract="0.28842934"/>
                     <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="2.10878"
                           xFract="0.24985545"
                           y3="0.08391"
                           yFract="0.00994194"
                           z3="6.4154"
                           zFract="0.28872187"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01237"
                           xFract="0.00146564"
                           y3="0.00367"
                           yFract="0.00043483"
                           z3="4.28951"
                           zFract="0.19304725"/>
                     <atom elementType="O"
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                           x3="0.01927"
                           xFract="0.00228318"
                           y3="0.03316"
                           yFract="0.00392891"
                           z3="8.53554"
                           zFract="0.38413771"/>
                     <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="1.97701"
                           xFract="0.23424289"
                           y3="2.10034"
                           yFract="0.24885545"
                           z3="4.26535"
                           zFract="0.19195995"/>
                     <atom elementType="O"
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                           x3="2.10003"
                           xFract="0.24881872"
                           y3="2.31553"
                           yFract="0.2743519"
                           z3="9.10876"
                           zFract="0.40993519"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.17946"
                           xFract="0.49519668"
                           y3="2.0160"
                           yFract="0.23886256"
                           z3="6.51521"
                           zFract="0.29321377"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.09333"
                           xFract="0.24802488"
                           y3="2.14703"
                           yFract="0.25438744"
                           z3="10.07518"
                           zFract="0.45342844"/>
                     <atom elementType="Ni"
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                           x3="2.13889"
                           xFract="0.25342299"
                           y3="2.13037"
                           yFract="0.25241351"
                           z3="6.26834"
                           zFract="0.28210351"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="8.40207"
                           xFract="0.99550592"
                           y3="6.30994"
                           yFract="0.74762322"
                           z3="8.4849"
                           zFract="0.38185869"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.4202"
                           xFract="0.99765403"
                           y3="2.10338"
                           yFract="0.24921564"
                           z3="4.27463"
                           zFract="0.19237759"/>
                     <atom elementType="Ni"
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                           x3="6.31908"
                           xFract="0.74870616"
                           y3="4.2199"
                           yFract="0.49998815"
                           z3="4.17633"
                           zFract="0.18795365"/>
                     <atom elementType="Ni"
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                           x3="6.35044"
                           xFract="0.7524218"
                           y3="4.25218"
                           yFract="0.5038128"
                           z3="8.58535"
                           zFract="0.38637939"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10754"
                           xFract="0.24970853"
                           y3="0.00389"
                           yFract="0.0004609"
                           z3="4.22538"
                           zFract="0.19016112"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24466"
                           xFract="0.5029218"
                           y3="6.34452"
                           yFract="0.75172038"
                           z3="4.22516"
                           zFract="0.19015122"/>
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                           id="a15"
                           x3="-0.05979"
                           xFract="-0.00708412"
                           y3="2.16502"
                           yFract="0.25651896"
                           z3="8.45445"
                           zFract="0.3804883"/>
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                           x3="6.30681"
                           xFract="0.74725237"
                           y3="2.15984"
                           yFract="0.25590521"
                           z3="6.32482"
                           zFract="0.28464536"/>
                     <atom elementType="Mg"
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                           xFract="-0.00059242"
                           y3="-0.00033"
                           yFract="-0.0000391"
                           z3="6.39254"
                           zFract="0.28769307"/>
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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="4.30984"
                           xFract="0.51064455"
                           y3="2.13904"
                           yFract="0.25344076"
                           z3="8.55623"
                           zFract="0.38506886"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99599289"
                           y3="6.33641"
                           yFract="0.75075948"
                           z3="4.23427"
                           zFract="0.19056121"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50385664"
                           y3="8.42374"
                           yFract="0.99807346"
                           z3="6.40432"
                           zFract="0.28822322"/>
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                           id="a24"
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                           xFract="0.50266588"
                           y3="6.32697"
                           yFract="0.749641"
                           z3="8.78322"
                           zFract="0.39528443"/>
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                           xFract="0.49990047"
                           y3="2.0840"
                           yFract="0.24691943"
                           z3="4.24351"
                           zFract="0.19097705"/>
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                           xFract="0.75051303"
                           y3="6.28196"
                           yFract="0.74430806"
                           z3="6.4656"
                           zFract="0.2909811"/>
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                           xFract="0.25474645"
                           y3="4.35142"
                           yFract="0.51557109"
                           z3="8.81309"
                           zFract="0.39662871"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74806517"
                           y3="8.41466"
                           yFract="0.99699763"
                           z3="4.25812"
                           zFract="0.19163456"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00166825"
                           y3="4.26875"
                           yFract="0.50577607"
                           z3="6.44645"
                           zFract="0.29011926"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50264692"
                           y3="4.3100"
                           yFract="0.51066351"
                           z3="6.50408"
                           zFract="0.29271287"/>
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
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                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
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                     <bond atomRefs2="a39 a56" order="S"/>
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                     <bond atomRefs2="a40 a70" order="S"/>
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                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.09321"
                           xFract="0.24801066"
                           y3="2.14789"
                           yFract="0.25448934"
                           z3="10.07951"
                           zFract="0.45362331"/>
                     <atom elementType="Ni"
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                           x3="2.13842"
                           xFract="0.2533673"
                           y3="2.12986"
                           yFract="0.25235308"
                           z3="6.26897"
                           zFract="0.28213186"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.40041"
                           xFract="0.99530924"
                           y3="6.30932"
                           yFract="0.74754976"
                           z3="8.48827"
                           zFract="0.38201035"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.41991"
                           xFract="0.99761967"
                           y3="2.10386"
                           yFract="0.24927251"
                           z3="4.27169"
                           zFract="0.19224527"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3184"
                           xFract="0.74862559"
                           y3="4.21904"
                           yFract="0.49988626"
                           z3="4.17711"
                           zFract="0.18798875"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34948"
                           xFract="0.75230806"
                           y3="4.25634"
                           yFract="0.50430569"
                           z3="8.5879"
                           zFract="0.38649415"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10727"
                           xFract="0.24967654"
                           y3="0.00365"
                           yFract="0.00043246"
                           z3="4.22502"
                           zFract="0.19014491"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24354"
                           xFract="0.5027891"
                           y3="6.34497"
                           yFract="0.7517737"
                           z3="4.22566"
                           zFract="0.19017372"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.05814"
                           xFract="-0.00688863"
                           y3="2.16573"
                           yFract="0.25660308"
                           z3="8.45461"
                           zFract="0.3804955"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3068"
                           xFract="0.74725118"
                           y3="2.16034"
                           yFract="0.25596445"
                           z3="6.32533"
                           zFract="0.28466832"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00548"
                           xFract="-0.00064929"
                           y3="-0.00014"
                           yFract="-0.00001659"
                           z3="6.39277"
                           zFract="0.28770342"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.30827"
                           xFract="0.51045853"
                           y3="2.13945"
                           yFract="0.25348934"
                           z3="8.5577"
                           zFract="0.38513501"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.40768"
                           xFract="0.99617062"
                           y3="6.3362"
                           yFract="0.7507346"
                           z3="4.23446"
                           zFract="0.19056976"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25279"
                           xFract="0.50388507"
                           y3="8.42361"
                           yFract="0.99805806"
                           z3="6.40542"
                           zFract="0.28827273"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24473"
                           xFract="0.50293009"
                           y3="6.32728"
                           yFract="0.74967773"
                           z3="8.78501"
                           zFract="0.39536499"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21849"
                           xFract="0.49982109"
                           y3="2.08459"
                           yFract="0.24698934"
                           z3="4.24248"
                           zFract="0.19093069"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3361"
                           xFract="0.75072275"
                           y3="6.28231"
                           yFract="0.74434953"
                           z3="6.46607"
                           zFract="0.29100225"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.15067"
                           xFract="0.25481872"
                           y3="4.35302"
                           yFract="0.51576066"
                           z3="8.81497"
                           zFract="0.39671332"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31461"
                           xFract="0.74817654"
                           y3="8.41456"
                           yFract="0.99698578"
                           z3="4.25848"
                           zFract="0.19165077"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01445"
                           xFract="-0.00171209"
                           y3="4.26949"
                           yFract="0.50586374"
                           z3="6.44877"
                           zFract="0.29022367"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24266"
                           xFract="0.50268483"
                           y3="4.31026"
                           yFract="0.51069431"
                           z3="6.50739"
                           zFract="0.29286184"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11449"
                           xFract="0.25053199"
                           y3="4.22604"
                           yFract="0.50071564"
                           z3="4.23957"
                           zFract="0.19079973"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.17875"
                           xFract="0.25814573"
                           y3="8.28156"
                           yFract="0.98122749"
                           z3="8.47741"
                           zFract="0.3815216"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13684"
                           xFract="0.25318009"
                           y3="6.25933"
                           yFract="0.74162678"
                           z3="6.40938"
                           zFract="0.28845095"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28215"
                           xFract="0.74433057"
                           y3="8.39216"
                           yFract="0.99433175"
                           z3="8.50485"
                           zFract="0.38275653"/>
                     <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="0.03278"
                           xFract="0.00388389"
                           y3="2.1273"
                           yFract="0.25204976"
                           z3="6.40946"
                           zFract="0.28845455"/>
                     <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="2.10959"
                           xFract="0.24995142"
                           y3="0.08462"
                           yFract="0.01002607"
                           z3="6.41718"
                           zFract="0.28880198"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01223"
                           xFract="0.00144905"
                           y3="0.00306"
                           yFract="0.00036256"
                           z3="4.28942"
                           zFract="0.1930432"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01748"
                           xFract="0.00207109"
                           y3="0.0310"
                           yFract="0.00367299"
                           z3="8.53655"
                           zFract="0.38418317"/>
                     <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="1.97702"
                           xFract="0.23424408"
                           y3="2.09919"
                           yFract="0.24871919"
                           z3="4.26386"
                           zFract="0.19189289"/>
                     <atom elementType="O"
                           id="a51"
                           x3="2.10077"
                           xFract="0.2489064"
                           y3="2.32051"
                           yFract="0.27494194"
                           z3="9.10449"
                           zFract="0.40974302"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.18279"
                           xFract="0.49559123"
                           y3="2.01708"
                           yFract="0.23899052"
                           z3="6.51724"
                           zFract="0.29330513"/>
                     <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"
                           id="a55"
                           x3="6.34771"
                           xFract="0.75209834"
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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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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
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                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
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                     <bond atomRefs2="a39 a56" order="S"/>
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                     <bond atomRefs2="a40 a70" order="S"/>
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                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a81" 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="2.09319"
                           xFract="0.24800829"
                           y3="2.14916"
                           yFract="0.25463981"
                           z3="10.07634"
                           zFract="0.45348065"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.13835"
                           xFract="0.253359"
                           y3="2.12974"
                           yFract="0.25233886"
                           z3="6.26939"
                           zFract="0.28215077"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39979"
                           xFract="0.99523578"
                           y3="6.30919"
                           yFract="0.74753436"
                           z3="8.48972"
                           zFract="0.38207561"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.41994"
                           xFract="0.99762322"
                           y3="2.1041"
                           yFract="0.24930095"
                           z3="4.27109"
                           zFract="0.19221827"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.31828"
                           xFract="0.74861137"
                           y3="4.21883"
                           yFract="0.49986137"
                           z3="4.17743"
                           zFract="0.18800315"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34935"
                           xFract="0.75229265"
                           y3="4.25751"
                           yFract="0.50444431"
                           z3="8.58913"
                           zFract="0.3865495"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10726"
                           xFract="0.24967536"
                           y3="0.00351"
                           yFract="0.00041588"
                           z3="4.22495"
                           zFract="0.19014176"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24332"
                           xFract="0.50276303"
                           y3="6.3451"
                           yFract="0.7517891"
                           z3="4.22597"
                           zFract="0.19018767"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.05744"
                           xFract="-0.00680569"
                           y3="2.1659"
                           yFract="0.25662322"
                           z3="8.45474"
                           zFract="0.38050135"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30687"
                           xFract="0.74725948"
                           y3="2.16045"
                           yFract="0.25597749"
                           z3="6.32532"
                           zFract="0.28466787"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00554"
                           xFract="-0.0006564"
                           y3="-0.00004"
                           yFract="-0.00000474"
                           z3="6.39291"
                           zFract="0.28770972"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.3077"
                           xFract="0.510391"
                           y3="2.13951"
                           yFract="0.25349645"
                           z3="8.55826"
                           zFract="0.38516022"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.40806"
                           xFract="0.99621564"
                           y3="6.3361"
                           yFract="0.75072275"
                           z3="4.23457"
                           zFract="0.19057471"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2528"
                           xFract="0.50388626"
                           y3="8.42354"
                           yFract="0.99804976"
                           z3="6.40585"
                           zFract="0.28829208"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24557"
                           xFract="0.50302962"
                           y3="6.32737"
                           yFract="0.74968839"
                           z3="8.78583"
                           zFract="0.39540189"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21835"
                           xFract="0.4998045"
                           y3="2.08492"
                           yFract="0.24702844"
                           z3="4.24217"
                           zFract="0.19091674"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33686"
                           xFract="0.7508128"
                           y3="6.28244"
                           yFract="0.74436493"
                           z3="6.46631"
                           zFract="0.29101305"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.15099"
                           xFract="0.25485664"
                           y3="4.35357"
                           yFract="0.51582583"
                           z3="8.8158"
                           zFract="0.39675068"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31495"
                           xFract="0.74821682"
                           y3="8.41448"
                           yFract="0.9969763"
                           z3="4.25857"
                           zFract="0.19165482"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01457"
                           xFract="-0.0017263"
                           y3="4.26991"
                           yFract="0.50591351"
                           z3="6.44959"
                           zFract="0.29026058"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24283"
                           xFract="0.50270498"
                           y3="4.31043"
                           yFract="0.51071445"
                           z3="6.50865"
                           zFract="0.29291854"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11452"
                           xFract="0.25053555"
                           y3="4.2263"
                           yFract="0.50074645"
                           z3="4.24015"
                           zFract="0.19082583"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1789"
                           xFract="0.25816351"
                           y3="8.28147"
                           yFract="0.98121682"
                           z3="8.47776"
                           zFract="0.38153735"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13671"
                           xFract="0.25316469"
                           y3="6.25903"
                           yFract="0.74159123"
                           z3="6.40983"
                           zFract="0.2884712"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28231"
                           xFract="0.74434953"
                           y3="8.39103"
                           yFract="0.99419787"
                           z3="8.50577"
                           zFract="0.38279793"/>
                     <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="0.03234"
                           xFract="0.00383175"
                           y3="2.12729"
                           yFract="0.25204858"
                           z3="6.40953"
                           zFract="0.2884577"/>
                     <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="2.10977"
                           xFract="0.24997275"
                           y3="0.08475"
                           yFract="0.01004147"
                           z3="6.41725"
                           zFract="0.28880513"/>
                     <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="0.01235"
                           xFract="0.00146327"
                           y3="0.00301"
                           yFract="0.00035664"
                           z3="4.28944"
                           zFract="0.1930441"/>
                     <atom elementType="O"
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                           x3="0.01705"
                           xFract="0.00202014"
                           y3="0.03049"
                           yFract="0.00361256"
                           z3="8.53687"
                           zFract="0.38419757"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="1.97692"
                           xFract="0.23423223"
                           y3="2.09911"
                           yFract="0.24870972"
                           z3="4.26339"
                           zFract="0.19187174"/>
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                           x3="2.10084"
                           xFract="0.24891469"
                           y3="2.32077"
                           yFract="0.27497275"
                           z3="9.10854"
                           zFract="0.40992529"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.18333"
                           xFract="0.49565521"
                           y3="2.01733"
                           yFract="0.23902014"
                           z3="6.51769"
                           zFract="0.29332538"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75207227"
                           y3="0.09556"
                           yFract="0.01132227"
                           z3="6.44598"
                           zFract="0.29009811"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
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                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
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                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a39 a57" order="S"/>
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                     <bond atomRefs2="a40 a70" order="S"/>
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                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a81" 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.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.09289"
                           xFract="0.24797275"
                           y3="2.15425"
                           yFract="0.25524289"
                           z3="10.0761"
                           zFract="0.45346985"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.13802"
                           xFract="0.25331991"
                           y3="2.12924"
                           yFract="0.25227962"
                           z3="6.27087"
                           zFract="0.28221737"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39752"
                           xFract="0.99496682"
                           y3="6.30811"
                           yFract="0.7474064"
                           z3="8.49936"
                           zFract="0.38250945"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42067"
                           xFract="0.99770972"
                           y3="2.10554"
                           yFract="0.24947156"
                           z3="4.2676"
                           zFract="0.19206121"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.31826"
                           xFract="0.748609"
                           y3="4.21854"
                           yFract="0.49982701"
                           z3="4.17995"
                           zFract="0.18811656"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34913"
                           xFract="0.75226659"
                           y3="4.26018"
                           yFract="0.50476066"
                           z3="8.59754"
                           zFract="0.38692799"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10726"
                           xFract="0.24967536"
                           y3="0.00302"
                           yFract="0.00035782"
                           z3="4.2245"
                           zFract="0.19012151"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2422"
                           xFract="0.50263033"
                           y3="6.34591"
                           yFract="0.75188507"
                           z3="4.22793"
                           zFract="0.19027588"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.05441"
                           xFract="-0.00644668"
                           y3="2.1672"
                           yFract="0.25677725"
                           z3="8.45567"
                           zFract="0.3805432"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30725"
                           xFract="0.7473045"
                           y3="2.16085"
                           yFract="0.25602488"
                           z3="6.32683"
                           zFract="0.28473582"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00615"
                           xFract="-0.00072867"
                           y3="0.0005"
                           yFract="0.00005924"
                           z3="6.39401"
                           zFract="0.28775923"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.30551"
                           xFract="0.51013152"
                           y3="2.13978"
                           yFract="0.25352844"
                           z3="8.56211"
                           zFract="0.38533348"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.4102"
                           xFract="0.99646919"
                           y3="6.33536"
                           yFract="0.75063507"
                           z3="4.23517"
                           zFract="0.19060171"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25309"
                           xFract="0.50392062"
                           y3="8.42359"
                           yFract="0.99805569"
                           z3="6.40878"
                           zFract="0.28842394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.25049"
                           xFract="0.50361256"
                           y3="6.32806"
                           yFract="0.74977014"
                           z3="8.79164"
                           zFract="0.39566337"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21712"
                           xFract="0.49965877"
                           y3="2.0869"
                           yFract="0.24726303"
                           z3="4.24035"
                           zFract="0.19083483"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34201"
                           xFract="0.75142299"
                           y3="6.28318"
                           yFract="0.74445261"
                           z3="6.4677"
                           zFract="0.29107561"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.15334"
                           xFract="0.25513507"
                           y3="4.35634"
                           yFract="0.51615403"
                           z3="8.82219"
                           zFract="0.39703825"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.31713"
                           xFract="0.74847512"
                           y3="8.41376"
                           yFract="0.996891"
                           z3="4.25932"
                           zFract="0.19168857"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01566"
                           xFract="-0.00185545"
                           y3="4.27264"
                           yFract="0.50623697"
                           z3="6.45511"
                           zFract="0.290509"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24424"
                           xFract="0.50287204"
                           y3="4.31144"
                           yFract="0.51083412"
                           z3="6.51719"
                           zFract="0.29330288"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11458"
                           xFract="0.25054265"
                           y3="4.22779"
                           yFract="0.50092299"
                           z3="4.24362"
                           zFract="0.190982"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.17996"
                           xFract="0.2582891"
                           y3="8.27945"
                           yFract="0.98097749"
                           z3="8.47992"
                           zFract="0.38163456"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1357"
                           xFract="0.25304502"
                           y3="6.25713"
                           yFract="0.74136611"
                           z3="6.41326"
                           zFract="0.28862556"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28319"
                           xFract="0.74445379"
                           y3="8.3850"
                           yFract="0.99348341"
                           z3="8.51182"
                           zFract="0.38307021"/>
                     <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="0.02994"
                           xFract="0.00354739"
                           y3="2.12731"
                           yFract="0.25205095"
                           z3="6.41003"
                           zFract="0.2884802"/>
                     <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="2.11101"
                           xFract="0.25011967"
                           y3="0.08572"
                           yFract="0.0101564"
                           z3="6.41863"
                           zFract="0.28886724"/>
                     <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="0.01265"
                           xFract="0.00149882"
                           y3="0.00279"
                           yFract="0.00033057"
                           z3="4.28966"
                           zFract="0.19305401"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01487"
                           xFract="0.00176185"
                           y3="0.02679"
                           yFract="0.00317417"
                           z3="8.53912"
                           zFract="0.38429883"/>
                     <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"
                           id="a50"
                           x3="1.97622"
                           xFract="0.23414929"
                           y3="2.09864"
                           yFract="0.24865403"
                           z3="4.26128"
                           zFract="0.19177678"/>
                     <atom elementType="O"
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                           x3="2.10133"
                           xFract="0.24897275"
                           y3="2.32656"
                           yFract="0.27565877"
                           z3="9.11478"
                           zFract="0.41020612"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.18624"
                           xFract="0.4960"
                           y3="2.01896"
                           yFract="0.23921327"
                           z3="6.52073"
                           zFract="0.2934622"/>
                     <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="6.3459"
                           xFract="0.75188389"
                           y3="0.09139"
                           yFract="0.0108282"
                           z3="6.45329"
                           zFract="0.29042709"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a32 a42" order="S"/>
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                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
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                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
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                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.09192"
                           xFract="0.24785782"
                           y3="2.16662"
                           yFract="0.25670853"
                           z3="10.08424"
                           zFract="0.45383618"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.13915"
                           xFract="0.25345379"
                           y3="2.1298"
                           yFract="0.25234597"
                           z3="6.27209"
                           zFract="0.28227228"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39704"
                           xFract="0.99490995"
                           y3="6.3062"
                           yFract="0.74718009"
                           z3="8.52401"
                           zFract="0.38361881"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42497"
                           xFract="0.99821919"
                           y3="2.10889"
                           yFract="0.24986848"
                           z3="4.26751"
                           zFract="0.19205716"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32164"
                           xFract="0.74900948"
                           y3="4.22193"
                           yFract="0.50022867"
                           z3="4.18672"
                           zFract="0.18842124"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35225"
                           xFract="0.75263626"
                           y3="4.24845"
                           yFract="0.50337085"
                           z3="8.62107"
                           zFract="0.38798695"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10864"
                           xFract="0.24983886"
                           y3="0.00257"
                           yFract="0.0003045"
                           z3="4.22438"
                           zFract="0.19011611"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24305"
                           xFract="0.50273104"
                           y3="6.34713"
                           yFract="0.75202962"
                           z3="4.23362"
                           zFract="0.19053195"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.05152"
                           xFract="-0.00610427"
                           y3="2.16938"
                           yFract="0.25703555"
                           z3="8.4589"
                           zFract="0.38068857"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30858"
                           xFract="0.74746209"
                           y3="2.15988"
                           yFract="0.25590995"
                           z3="6.33259"
                           zFract="0.28499505"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00662"
                           xFract="-0.00078436"
                           y3="0.00121"
                           yFract="0.00014336"
                           z3="6.39753"
                           zFract="0.28791764"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.30587"
                           xFract="0.51017417"
                           y3="2.13888"
                           yFract="0.2534218"
                           z3="8.57134"
                           zFract="0.38574887"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41186"
                           xFract="0.99666588"
                           y3="6.33345"
                           yFract="0.75040877"
                           z3="4.23643"
                           zFract="0.19065842"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25337"
                           xFract="0.50395379"
                           y3="8.42478"
                           yFract="0.99819668"
                           z3="6.41594"
                           zFract="0.28874617"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.25973"
                           xFract="0.50470735"
                           y3="6.3295"
                           yFract="0.74994076"
                           z3="8.80788"
                           zFract="0.39639424"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21503"
                           xFract="0.49941114"
                           y3="2.09189"
                           yFract="0.24785427"
                           z3="4.23806"
                           zFract="0.19073177"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.35508"
                           xFract="0.75297156"
                           y3="6.28438"
                           yFract="0.74459479"
                           z3="6.4717"
                           zFract="0.29125563"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.16048"
                           xFract="0.25598104"
                           y3="4.36037"
                           yFract="0.51663152"
                           z3="8.84108"
                           zFract="0.39788839"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32166"
                           xFract="0.74901185"
                           y3="8.41119"
                           yFract="0.99658649"
                           z3="4.26093"
                           zFract="0.19176103"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01895"
                           xFract="-0.00224526"
                           y3="4.28052"
                           yFract="0.50717062"
                           z3="6.46721"
                           zFract="0.29105356"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24865"
                           xFract="0.50339455"
                           y3="4.31436"
                           yFract="0.51118009"
                           z3="6.53727"
                           zFract="0.29420657"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11471"
                           xFract="0.25055806"
                           y3="4.22946"
                           yFract="0.50112085"
                           z3="4.25294"
                           zFract="0.19140144"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.18233"
                           xFract="0.25856991"
                           y3="8.27081"
                           yFract="0.97995379"
                           z3="8.48532"
                           zFract="0.38187759"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13223"
                           xFract="0.25263389"
                           y3="6.25239"
                           yFract="0.7408045"
                           z3="6.42143"
                           zFract="0.28899325"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28423"
                           xFract="0.74457701"
                           y3="8.3759"
                           yFract="0.99240521"
                           z3="8.52689"
                           zFract="0.38374842"/>
                     <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="0.02576"
                           xFract="0.00305213"
                           y3="2.1264"
                           yFract="0.25194313"
                           z3="6.41163"
                           zFract="0.28855221"/>
                     <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="2.11425"
                           xFract="0.25050355"
                           y3="0.08841"
                           yFract="0.01047512"
                           z3="6.4219"
                           zFract="0.2890144"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01357"
                           xFract="0.00160782"
                           y3="0.00368"
                           yFract="0.00043602"
                           z3="4.29108"
                           zFract="0.19311791"/>
                     <atom elementType="O"
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                           x3="0.01144"
                           xFract="0.00135545"
                           y3="0.01623"
                           yFract="0.00192299"
                           z3="8.54618"
                           zFract="0.38461656"/>
                     <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"
                           id="a50"
                           x3="1.97356"
                           xFract="0.23383412"
                           y3="2.09935"
                           yFract="0.24873815"
                           z3="4.25812"
                           zFract="0.19163456"/>
                     <atom elementType="O"
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                           x3="2.10164"
                           xFract="0.24900948"
                           y3="2.34373"
                           yFract="0.27769313"
                           z3="9.12176"
                           zFract="0.41052025"/>
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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="4.18963"
                           xFract="0.49640166"
                           y3="2.02309"
                           yFract="0.23970261"
                           z3="6.52903"
                           zFract="0.29383573"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.7513045"
                           y3="0.08034"
                           yFract="0.00951896"
                           z3="6.47221"
                           zFract="0.29127858"/>
                     <atom elementType="O"
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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="4.19547"
                           xFract="0.4970936"
                           y3="0.04916"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
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                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
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                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
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                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
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                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.09127"
                           xFract="0.24778081"
                           y3="2.17253"
                           yFract="0.25740877"
                           z3="10.09295"
                           zFract="0.45422817"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1411"
                           xFract="0.25368483"
                           y3="2.13015"
                           yFract="0.25238744"
                           z3="6.2707"
                           zFract="0.28220972"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.3946"
                           xFract="0.99462085"
                           y3="6.30538"
                           yFract="0.74708294"
                           z3="8.53826"
                           zFract="0.38426013"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42479"
                           xFract="0.99819787"
                           y3="2.10954"
                           yFract="0.2499455"
                           z3="4.2715"
                           zFract="0.19223672"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32185"
                           xFract="0.74903436"
                           y3="4.22209"
                           yFract="0.50024763"
                           z3="4.1876"
                           zFract="0.18846085"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35059"
                           xFract="0.75243957"
                           y3="4.2476"
                           yFract="0.50327014"
                           z3="8.63505"
                           zFract="0.38861611"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10999"
                           xFract="0.24999882"
                           y3="0.00259"
                           yFract="0.00030687"
                           z3="4.22519"
                           zFract="0.19015257"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24422"
                           xFract="0.50286967"
                           y3="6.34707"
                           yFract="0.75202251"
                           z3="4.23669"
                           zFract="0.19067012"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.05201"
                           xFract="-0.00616232"
                           y3="2.16963"
                           yFract="0.25706517"
                           z3="8.46084"
                           zFract="0.38077588"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30849"
                           xFract="0.74745142"
                           y3="2.1592"
                           yFract="0.25582938"
                           z3="6.33551"
                           zFract="0.28512646"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00607"
                           xFract="-0.00071919"
                           y3="-0.00065"
                           yFract="-0.00007701"
                           z3="6.39934"
                           zFract="0.2879991"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.30895"
                           xFract="0.5105391"
                           y3="2.13782"
                           yFract="0.25329621"
                           z3="8.57571"
                           zFract="0.38594554"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41173"
                           xFract="0.99665047"
                           y3="6.33375"
                           yFract="0.75044431"
                           z3="4.23596"
                           zFract="0.19063726"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25248"
                           xFract="0.50384834"
                           y3="8.42509"
                           yFract="0.99823341"
                           z3="6.41929"
                           zFract="0.28889694"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26346"
                           xFract="0.50514929"
                           y3="6.32985"
                           yFract="0.74998223"
                           z3="8.81705"
                           zFract="0.39680693"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21586"
                           xFract="0.49950948"
                           y3="2.0940"
                           yFract="0.24810427"
                           z3="4.23907"
                           zFract="0.19077723"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.36093"
                           xFract="0.75366469"
                           y3="6.28404"
                           yFract="0.7445545"
                           z3="6.47729"
                           zFract="0.2915072"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.16492"
                           xFract="0.25650711"
                           y3="4.36614"
                           yFract="0.51731517"
                           z3="8.8523"
                           zFract="0.39839334"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32313"
                           xFract="0.74918602"
                           y3="8.41036"
                           yFract="0.99648815"
                           z3="4.26155"
                           zFract="0.19178893"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.02123"
                           xFract="-0.0025154"
                           y3="4.28534"
                           yFract="0.50774171"
                           z3="6.47189"
                           zFract="0.29126418"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25009"
                           xFract="0.50356517"
                           y3="4.31672"
                           yFract="0.51145972"
                           z3="6.54614"
                           zFract="0.29460576"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11507"
                           xFract="0.25060071"
                           y3="4.23073"
                           yFract="0.50127133"
                           z3="4.2546"
                           zFract="0.19147615"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.18461"
                           xFract="0.25884005"
                           y3="8.26475"
                           yFract="0.97923578"
                           z3="8.48708"
                           zFract="0.3819568"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13181"
                           xFract="0.25258412"
                           y3="6.25018"
                           yFract="0.74054265"
                           z3="6.42421"
                           zFract="0.28911836"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28383"
                           xFract="0.74452962"
                           y3="8.3738"
                           yFract="0.9921564"
                           z3="8.5342"
                           zFract="0.38407741"/>
                     <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="0.02501"
                           xFract="0.00296327"
                           y3="2.12601"
                           yFract="0.25189692"
                           z3="6.41615"
                           zFract="0.28875563"/>
                     <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="2.11602"
                           xFract="0.25071327"
                           y3="0.09041"
                           yFract="0.01071209"
                           z3="6.42596"
                           zFract="0.28919712"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01384"
                           xFract="0.00163981"
                           y3="0.00578"
                           yFract="0.00068483"
                           z3="4.29303"
                           zFract="0.19320567"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01323"
                           xFract="0.00156754"
                           y3="0.01068"
                           yFract="0.0012654"
                           z3="8.55034"
                           zFract="0.38480378"/>
                     <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="1.97338"
                           xFract="0.2338128"
                           y3="2.1002"
                           yFract="0.24883886"
                           z3="4.26079"
                           zFract="0.19175473"/>
                     <atom elementType="O"
                           id="a51"
                           x3="2.10084"
                           xFract="0.24891469"
                           y3="2.35005"
                           yFract="0.27844194"
                           z3="9.12122"
                           zFract="0.41049595"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.18954"
                           xFract="0.496391"
                           y3="2.02491"
                           yFract="0.23991825"
                           z3="6.53511"
                           zFract="0.29410936"/>
                     <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"
                           id="a55"
                           x3="6.33837"
                           xFract="0.75099171"
                           y3="0.07555"
                           yFract="0.00895142"
                           z3="6.48209"
                           zFract="0.29172322"/>
                     <atom elementType="O"
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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="4.19715"
                           xFract="0.49729265"
                           y3="0.05485"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
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                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
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                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
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                     <bond atomRefs2="a41 a81" 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.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.09037"
                           xFract="0.24767417"
                           y3="2.18377"
                           yFract="0.25874052"
                           z3="10.09191"
                           zFract="0.45418137"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.14439"
                           xFract="0.25407464"
                           y3="2.13074"
                           yFract="0.25245735"
                           z3="6.2696"
                           zFract="0.28216022"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39026"
                           xFract="0.99410664"
                           y3="6.30474"
                           yFract="0.74700711"
                           z3="8.56065"
                           zFract="0.38526778"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42394"
                           xFract="0.99809716"
                           y3="2.11021"
                           yFract="0.25002488"
                           z3="4.27854"
                           zFract="0.19255356"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32163"
                           xFract="0.74900829"
                           y3="4.2220"
                           yFract="0.50023697"
                           z3="4.18789"
                           zFract="0.1884739"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34987"
                           xFract="0.75235427"
                           y3="4.25034"
                           yFract="0.50359479"
                           z3="8.65651"
                           zFract="0.38958191"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11221"
                           xFract="0.25026185"
                           y3="0.00284"
                           yFract="0.00033649"
                           z3="4.22692"
                           zFract="0.19023042"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24634"
                           xFract="0.50312085"
                           y3="6.34672"
                           yFract="0.75198104"
                           z3="4.24126"
                           zFract="0.19087579"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.05247"
                           xFract="-0.00621682"
                           y3="2.16971"
                           yFract="0.25707464"
                           z3="8.46447"
                           zFract="0.38093924"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30792"
                           xFract="0.74738389"
                           y3="2.15861"
                           yFract="0.25575948"
                           z3="6.3400"
                           zFract="0.28532853"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.0050"
                           xFract="-0.00059242"
                           y3="-0.0044"
                           yFract="-0.00052133"
                           z3="6.4029"
                           zFract="0.28815932"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.31375"
                           xFract="0.51110782"
                           y3="2.13592"
                           yFract="0.25307109"
                           z3="8.58263"
                           zFract="0.38625698"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.4113"
                           xFract="0.99659953"
                           y3="6.33458"
                           yFract="0.75054265"
                           z3="4.23466"
                           zFract="0.19057876"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25082"
                           xFract="0.50365166"
                           y3="8.42535"
                           yFract="0.99826422"
                           z3="6.42454"
                           zFract="0.28913321"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26849"
                           xFract="0.50574526"
                           y3="6.33076"
                           yFract="0.75009005"
                           z3="8.83174"
                           zFract="0.39746805"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21801"
                           xFract="0.49976422"
                           y3="2.09703"
                           yFract="0.24846327"
                           z3="4.2415"
                           zFract="0.19088659"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.36894"
                           xFract="0.75461374"
                           y3="6.28307"
                           yFract="0.74443957"
                           z3="6.48748"
                           zFract="0.2919658"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17172"
                           xFract="0.2573128"
                           y3="4.37612"
                           yFract="0.51849763"
                           z3="8.86968"
                           zFract="0.39917552"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32486"
                           xFract="0.749391"
                           y3="8.40942"
                           yFract="0.99637678"
                           z3="4.2625"
                           zFract="0.19183168"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.0248"
                           xFract="-0.00293839"
                           y3="4.29253"
                           yFract="0.5085936"
                           z3="6.47876"
                           zFract="0.29157336"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25186"
                           xFract="0.50377488"
                           y3="4.32053"
                           yFract="0.51191114"
                           z3="6.55893"
                           zFract="0.29518137"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11573"
                           xFract="0.25067891"
                           y3="4.23275"
                           yFract="0.50151066"
                           z3="4.25623"
                           zFract="0.1915495"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.18878"
                           xFract="0.25933412"
                           y3="8.25572"
                           yFract="0.97816588"
                           z3="8.48997"
                           zFract="0.38208686"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13138"
                           xFract="0.25253318"
                           y3="6.24674"
                           yFract="0.74013507"
                           z3="6.42816"
                           zFract="0.28929613"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28276"
                           xFract="0.74440284"
                           y3="8.37176"
                           yFract="0.99191469"
                           z3="8.54518"
                           zFract="0.38457156"/>
                     <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="0.02417"
                           xFract="0.00286374"
                           y3="2.12577"
                           yFract="0.25186848"
                           z3="6.42423"
                           zFract="0.28911926"/>
                     <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="2.11889"
                           xFract="0.25105332"
                           y3="0.09322"
                           yFract="0.01104502"
                           z3="6.4324"
                           zFract="0.28948695"/>
                     <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="0.00168602"
                           y3="0.00954"
                           yFract="0.00113033"
                           z3="4.29652"
                           zFract="0.19336274"/>
                     <atom elementType="O"
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                           xFract="0.00200237"
                           y3="0.00256"
                           yFract="0.00030332"
                           z3="8.55657"
                           zFract="0.38508416"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2338128"
                           y3="2.10145"
                           yFract="0.24898697"
                           z3="4.2658"
                           zFract="0.1919802"/>
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                           xFract="0.24872749"
                           y3="2.35569"
                           yFract="0.27911019"
                           z3="9.13498"
                           zFract="0.41111521"/>
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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="4.18964"
                           xFract="0.49640284"
                           y3="2.02744"
                           yFract="0.24021801"
                           z3="6.54497"
                           zFract="0.29455311"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.75055924"
                           y3="0.06927"
                           yFract="0.00820735"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.4975391"
                           y3="0.06271"
                           yFract="0.00743009"
                           z3="4.17196"
                           zFract="0.18775698"/>
                     <atom elementType="O"
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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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                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
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                     <bond atomRefs2="a37 a71" order="S"/>
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                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
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                     <bond atomRefs2="a40 a73" order="S"/>
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                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a81" 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.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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                           id="a1"
                           x3="2.08982"
                           xFract="0.247609"
                           y3="2.18631"
                           yFract="0.25904147"
                           z3="10.09509"
                           zFract="0.45432448"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.14567"
                           xFract="0.2542263"
                           y3="2.13135"
                           yFract="0.25252962"
                           z3="6.27339"
                           zFract="0.28233078"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.38867"
                           xFract="0.99391825"
                           y3="6.30651"
                           yFract="0.74721682"
                           z3="8.57062"
                           zFract="0.38571647"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.4238"
                           xFract="0.99808057"
                           y3="2.11042"
                           yFract="0.25004976"
                           z3="4.2815"
                           zFract="0.19268677"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3214"
                           xFract="0.74898104"
                           y3="4.22233"
                           yFract="0.50027607"
                           z3="4.18684"
                           zFract="0.18842664"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3564"
                           xFract="0.75312796"
                           y3="4.25775"
                           yFract="0.50447275"
                           z3="8.66397"
                           zFract="0.38991764"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11308"
                           xFract="0.25036493"
                           y3="0.00341"
                           yFract="0.00040403"
                           z3="4.22849"
                           zFract="0.19030108"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24792"
                           xFract="0.50330806"
                           y3="6.34629"
                           yFract="0.75193009"
                           z3="4.24266"
                           zFract="0.19093879"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.05044"
                           xFract="-0.0059763"
                           y3="2.1693"
                           yFract="0.25702607"
                           z3="8.46829"
                           zFract="0.38111116"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30705"
                           xFract="0.74728081"
                           y3="2.15988"
                           yFract="0.25590995"
                           z3="6.34224"
                           zFract="0.28542934"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00453"
                           xFract="-0.00053673"
                           y3="-0.0072"
                           yFract="-0.00085308"
                           z3="6.40694"
                           zFract="0.28834113"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.3140"
                           xFract="0.51113744"
                           y3="2.1349"
                           yFract="0.25295024"
                           z3="8.58696"
                           zFract="0.38645185"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41091"
                           xFract="0.99655332"
                           y3="6.33506"
                           yFract="0.75059953"
                           z3="4.23312"
                           zFract="0.19050945"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25015"
                           xFract="0.50357227"
                           y3="8.42506"
                           yFract="0.99822986"
                           z3="6.42731"
                           zFract="0.28925788"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26897"
                           xFract="0.50580213"
                           y3="6.33251"
                           yFract="0.75029739"
                           z3="8.8393"
                           zFract="0.39780828"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22018"
                           xFract="0.50002133"
                           y3="2.09803"
                           yFract="0.24858175"
                           z3="4.24373"
                           zFract="0.19098695"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.36979"
                           xFract="0.75471445"
                           y3="6.2819"
                           yFract="0.74430095"
                           z3="6.49406"
                           zFract="0.29226193"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17418"
                           xFract="0.25760427"
                           y3="4.37965"
                           yFract="0.51891588"
                           z3="8.8767"
                           zFract="0.39949145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32457"
                           xFract="0.74935664"
                           y3="8.4096"
                           yFract="0.9963981"
                           z3="4.2631"
                           zFract="0.19185869"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.02606"
                           xFract="-0.00308768"
                           y3="4.29437"
                           yFract="0.50881161"
                           z3="6.48172"
                           zFract="0.29170657"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2523"
                           xFract="0.50382701"
                           y3="4.3220"
                           yFract="0.51208531"
                           z3="6.5629"
                           zFract="0.29536004"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11605"
                           xFract="0.25071682"
                           y3="4.23337"
                           yFract="0.50158412"
                           z3="4.25645"
                           zFract="0.19155941"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.19189"
                           xFract="0.25970261"
                           y3="8.25381"
                           yFract="0.97793957"
                           z3="8.49279"
                           zFract="0.38221377"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13079"
                           xFract="0.25246327"
                           y3="6.24502"
                           yFract="0.73993128"
                           z3="6.42984"
                           zFract="0.28937174"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28163"
                           xFract="0.74426896"
                           y3="8.37322"
                           yFract="0.99208768"
                           z3="8.54931"
                           zFract="0.38475743"/>
                     <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="0.0241"
                           xFract="0.00285545"
                           y3="2.12671"
                           yFract="0.25197986"
                           z3="6.42861"
                           zFract="0.28931638"/>
                     <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="2.12026"
                           xFract="0.25121564"
                           y3="0.09295"
                           yFract="0.01101303"
                           z3="6.43408"
                           zFract="0.28956256"/>
                     <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="0.00171445"
                           y3="0.01165"
                           yFract="0.00138033"
                           z3="4.29883"
                           zFract="0.1934667"/>
                     <atom elementType="O"
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                           x3="0.01876"
                           xFract="0.00222275"
                           y3="0.00019"
                           yFract="0.00002251"
                           z3="8.55834"
                           zFract="0.38516382"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23379384"
                           y3="2.10159"
                           yFract="0.24900355"
                           z3="4.26785"
                           zFract="0.19207246"/>
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                           xFract="0.24868483"
                           y3="2.35758"
                           yFract="0.27933412"
                           z3="9.13639"
                           zFract="0.41117867"/>
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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="0.49658768"
                           y3="2.0278"
                           yFract="0.24026066"
                           z3="6.54968"
                           zFract="0.29476508"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7505545"
                           y3="0.06943"
                           yFract="0.0082263"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49749052"
                           y3="0.06274"
                           yFract="0.00743365"
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                           xFract="0.49860427"
                           y3="0.00618"
                           yFract="0.00073223"
                           z3="8.94916"
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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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                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
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                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a39 a57" order="S"/>
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                     <bond atomRefs2="a40 a73" order="S"/>
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                     <bond atomRefs2="a41 a81" 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="2.08898"
                           xFract="0.24750948"
                           y3="2.18994"
                           yFract="0.25947156"
                           z3="10.10117"
                           zFract="0.45459811"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.14746"
                           xFract="0.25443839"
                           y3="2.13235"
                           yFract="0.2526481"
                           z3="6.27894"
                           zFract="0.28258056"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.3870"
                           xFract="0.99372038"
                           y3="6.3091"
                           yFract="0.7475237"
                           z3="8.58642"
                           zFract="0.38642754"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42374"
                           xFract="0.99807346"
                           y3="2.1108"
                           yFract="0.25009479"
                           z3="4.28588"
                           zFract="0.19288389"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32111"
                           xFract="0.74894668"
                           y3="4.22291"
                           yFract="0.50034479"
                           z3="4.18549"
                           zFract="0.18836589"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.36295"
                           xFract="0.75390403"
                           y3="4.26595"
                           yFract="0.50544431"
                           z3="8.67527"
                           zFract="0.39042619"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11432"
                           xFract="0.25051185"
                           y3="0.00426"
                           yFract="0.00050474"
                           z3="4.23084"
                           zFract="0.19040684"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25023"
                           xFract="0.50358175"
                           y3="6.34572"
                           yFract="0.75186256"
                           z3="4.24473"
                           zFract="0.19103195"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04763"
                           xFract="-0.00564336"
                           y3="2.16863"
                           yFract="0.25694668"
                           z3="8.47416"
                           zFract="0.38137534"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30595"
                           xFract="0.74715047"
                           y3="2.16164"
                           yFract="0.25611848"
                           z3="6.34607"
                           zFract="0.28560171"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00394"
                           xFract="-0.00046682"
                           y3="-0.01132"
                           yFract="-0.00134123"
                           z3="6.41298"
                           zFract="0.28861296"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.31462"
                           xFract="0.5112109"
                           y3="2.13385"
                           yFract="0.25282583"
                           z3="8.59369"
                           zFract="0.38675473"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.41025"
                           xFract="0.99647512"
                           y3="6.33572"
                           yFract="0.75067773"
                           z3="4.23086"
                           zFract="0.19040774"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24946"
                           xFract="0.50349052"
                           y3="8.42477"
                           yFract="0.9981955"
                           z3="6.43151"
                           zFract="0.28944689"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26969"
                           xFract="0.50588744"
                           y3="6.33485"
                           yFract="0.75057464"
                           z3="8.85109"
                           zFract="0.39833888"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22329"
                           xFract="0.50038981"
                           y3="2.09943"
                           yFract="0.24874763"
                           z3="4.24707"
                           zFract="0.19113726"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.37116"
                           xFract="0.75487678"
                           y3="6.28005"
                           yFract="0.74408175"
                           z3="6.50376"
                           zFract="0.29269847"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.17812"
                           xFract="0.25807109"
                           y3="4.38458"
                           yFract="0.5195"
                           z3="8.88741"
                           zFract="0.39997345"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32423"
                           xFract="0.74931635"
                           y3="8.40984"
                           yFract="0.99642654"
                           z3="4.26411"
                           zFract="0.19190414"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.02799"
                           xFract="-0.00331635"
                           y3="4.29719"
                           yFract="0.50914573"
                           z3="6.48622"
                           zFract="0.29190909"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2533"
                           xFract="0.5039455"
                           y3="4.32409"
                           yFract="0.51233294"
                           z3="6.56926"
                           zFract="0.29564626"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11652"
                           xFract="0.25077251"
                           y3="4.23415"
                           yFract="0.50167654"
                           z3="4.25712"
                           zFract="0.19158956"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.19651"
                           xFract="0.26025"
                           y3="8.25077"
                           yFract="0.97757938"
                           z3="8.49712"
                           zFract="0.38240864"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12961"
                           xFract="0.25232346"
                           y3="6.24242"
                           yFract="0.73962322"
                           z3="6.43242"
                           zFract="0.28948785"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28005"
                           xFract="0.74408175"
                           y3="8.37586"
                           yFract="0.99240047"
                           z3="8.55529"
                           zFract="0.38502655"/>
                     <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="0.0242"
                           xFract="0.0028673"
                           y3="2.12829"
                           yFract="0.25216706"
                           z3="6.43531"
                           zFract="0.28961791"/>
                     <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="2.12236"
                           xFract="0.25146445"
                           y3="0.0923"
                           yFract="0.01093602"
                           z3="6.43689"
                           zFract="0.28968902"/>
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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="0.01482"
                           xFract="0.00175592"
                           y3="0.01487"
                           yFract="0.00176185"
                           z3="4.30235"
                           zFract="0.19362511"/>
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                           xFract="0.00253791"
                           y3="-0.00365"
                           yFract="-0.00043246"
                           z3="8.56136"
                           zFract="0.38529973"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23377844"
                           y3="2.10194"
                           yFract="0.24904502"
                           z3="4.2712"
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                           xFract="0.24862085"
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                           yFract="0.27972986"
                           z3="9.13769"
                           zFract="0.41123717"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4968436"
                           y3="2.02819"
                           yFract="0.24030687"
                           z3="6.55692"
                           zFract="0.29509091"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75052251"
                           y3="0.06963"
                           yFract="0.00825"
                           z3="6.50379"
                           zFract="0.29269982"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49742654"
                           y3="0.06289"
                           yFract="0.00745142"
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                           zFract="0.18789469"/>
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                           xFract="0.49850592"
                           y3="0.00468"
                           yFract="0.0005545"
                           z3="8.95755"
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                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.67">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a32 a42" order="S"/>
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                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
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                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a81" 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="2.0880"
                           xFract="0.24739336"
                           y3="2.19227"
                           yFract="0.25974763"
                           z3="10.11088"
                           zFract="0.4550351"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.14858"
                           xFract="0.25457109"
                           y3="2.13405"
                           yFract="0.25284953"
                           z3="6.28617"
                           zFract="0.28290594"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.38825"
                           xFract="0.99386848"
                           y3="6.31215"
                           yFract="0.74788507"
                           z3="8.60663"
                           zFract="0.38733708"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42433"
                           xFract="0.99814336"
                           y3="2.11168"
                           yFract="0.25019905"
                           z3="4.28995"
                           zFract="0.19306706"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32115"
                           xFract="0.74895142"
                           y3="4.22423"
                           yFract="0.50050118"
                           z3="4.18463"
                           zFract="0.18832718"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35985"
                           xFract="0.75353673"
                           y3="4.26453"
                           yFract="0.50527607"
                           z3="8.68642"
                           zFract="0.39092799"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11535"
                           xFract="0.25063389"
                           y3="0.00502"
                           yFract="0.00059479"
                           z3="4.23362"
                           zFract="0.19053195"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25252"
                           xFract="0.50385308"
                           y3="6.34515"
                           yFract="0.75179502"
                           z3="4.24649"
                           zFract="0.19111116"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04478"
                           xFract="-0.00530569"
                           y3="2.16772"
                           yFract="0.25683886"
                           z3="8.48191"
                           zFract="0.38172412"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30556"
                           xFract="0.74710427"
                           y3="2.1638"
                           yFract="0.25637441"
                           z3="6.35232"
                           zFract="0.28588299"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00386"
                           xFract="-0.00045735"
                           y3="-0.01581"
                           yFract="-0.00187322"
                           z3="6.42046"
                           zFract="0.28894959"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.31535"
                           xFract="0.51129739"
                           y3="2.13486"
                           yFract="0.2529455"
                           z3="8.6023"
                           zFract="0.38714221"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.40931"
                           xFract="0.99636374"
                           y3="6.33583"
                           yFract="0.75069076"
                           z3="4.22856"
                           zFract="0.19030423"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25002"
                           xFract="0.50355687"
                           y3="8.42487"
                           yFract="0.99820735"
                           z3="6.4364"
                           zFract="0.28966697"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26963"
                           xFract="0.50588033"
                           y3="6.33663"
                           yFract="0.75078555"
                           z3="8.86579"
                           zFract="0.39900045"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22642"
                           xFract="0.50076066"
                           y3="2.10056"
                           yFract="0.24888152"
                           z3="4.25112"
                           zFract="0.19131953"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.37182"
                           xFract="0.75495498"
                           y3="6.27727"
                           yFract="0.74375237"
                           z3="6.51389"
                           zFract="0.29315437"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.18291"
                           xFract="0.25863863"
                           y3="4.38779"
                           yFract="0.51988033"
                           z3="8.89859"
                           zFract="0.4004766"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32385"
                           xFract="0.74927133"
                           y3="8.41021"
                           yFract="0.99647038"
                           z3="4.26554"
                           zFract="0.1919685"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.03013"
                           xFract="-0.00356991"
                           y3="4.29973"
                           yFract="0.50944668"
                           z3="6.4911"
                           zFract="0.29212871"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25591"
                           xFract="0.50425474"
                           y3="4.32567"
                           yFract="0.51252014"
                           z3="6.57656"
                           zFract="0.2959748"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11708"
                           xFract="0.25083886"
                           y3="4.23437"
                           yFract="0.50170261"
                           z3="4.25918"
                           zFract="0.19168227"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.20177"
                           xFract="0.26087322"
                           y3="8.24777"
                           yFract="0.97722393"
                           z3="8.50279"
                           zFract="0.38266382"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12685"
                           xFract="0.25199645"
                           y3="6.23959"
                           yFract="0.73928791"
                           z3="6.43537"
                           zFract="0.28962061"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.27862"
                           xFract="0.74391232"
                           y3="8.38161"
                           yFract="0.99308175"
                           z3="8.56012"
                           zFract="0.38524392"/>
                     <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="0.02537"
                           xFract="0.00300592"
                           y3="2.13109"
                           yFract="0.25249882"
                           z3="6.44273"
                           zFract="0.28995185"/>
                     <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="2.12473"
                           xFract="0.25174526"
                           y3="0.08983"
                           yFract="0.01064336"
                           z3="6.44045"
                           zFract="0.28984923"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01442"
                           xFract="0.00170853"
                           y3="0.01869"
                           yFract="0.00221445"
                           z3="4.30649"
                           zFract="0.19381143"/>
                     <atom elementType="O"
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                           xFract="0.00279265"
                           y3="-0.00821"
                           yFract="-0.00097275"
                           z3="8.56559"
                           zFract="0.3854901"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23379739"
                           y3="2.1025"
                           yFract="0.24911137"
                           z3="4.27576"
                           zFract="0.19242844"/>
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                           xFract="0.24859479"
                           y3="2.36557"
                           yFract="0.28028081"
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                           zFract="0.41122592"/>
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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="0.4970936"
                           y3="2.02751"
                           yFract="0.2402263"
                           z3="6.56522"
                           zFract="0.29546445"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75049171"
                           y3="0.07142"
                           yFract="0.00846209"
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                           zFract="0.29295275"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49738981"
                           y3="0.06168"
                           yFract="0.00730806"
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                           zFract="0.1879694"/>
                     <atom elementType="O"
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                           x3="4.20716"
                           xFract="0.49847867"
                           y3="0.00376"
                           yFract="0.0004455"
                           z3="8.96796"
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                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.42178"
                           xFract="0.76087441"
                           y3="2.19253"
                           yFract="0.25977844"
                           z3="4.24544"
                           zFract="0.19106391"/>
                     <atom elementType="O"
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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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                           yFract="0.7500"
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                           yFract="0.99651659"
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                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
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                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
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                     <bond atomRefs2="a32 a64" order="S"/>
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                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
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                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.08696"
                           xFract="0.24727014"
                           y3="2.19682"
                           yFract="0.26028673"
                           z3="10.1099"
                           zFract="0.454991"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.14959"
                           xFract="0.25469076"
                           y3="2.1363"
                           yFract="0.25311611"
                           z3="6.29522"
                           zFract="0.28331323"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.38864"
                           xFract="0.99391469"
                           y3="6.31437"
                           yFract="0.7481481"
                           z3="8.63508"
                           zFract="0.38861746"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42482"
                           xFract="0.99820142"
                           y3="2.11312"
                           yFract="0.25036967"
                           z3="4.29455"
                           zFract="0.19327408"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32103"
                           xFract="0.7489372"
                           y3="4.22585"
                           yFract="0.50069313"
                           z3="4.1838"
                           zFract="0.18828983"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35681"
                           xFract="0.75317654"
                           y3="4.26021"
                           yFract="0.50476422"
                           z3="8.69955"
                           zFract="0.3915189"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11648"
                           xFract="0.25076777"
                           y3="0.0055"
                           yFract="0.00065166"
                           z3="4.23715"
                           zFract="0.19069082"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2546"
                           xFract="0.50409953"
                           y3="6.34436"
                           yFract="0.75170142"
                           z3="4.2487"
                           zFract="0.19121062"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.04135"
                           xFract="-0.00489929"
                           y3="2.16732"
                           yFract="0.25679147"
                           z3="8.49191"
                           zFract="0.38217417"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30601"
                           xFract="0.74715758"
                           y3="2.1664"
                           yFract="0.25668246"
                           z3="6.36103"
                           zFract="0.28627498"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00411"
                           xFract="-0.00048697"
                           y3="-0.02173"
                           yFract="-0.00257464"
                           z3="6.42968"
                           zFract="0.28936454"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.31627"
                           xFract="0.5114064"
                           y3="2.13724"
                           yFract="0.25322749"
                           z3="8.61349"
                           zFract="0.38764581"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.40833"
                           xFract="0.99624763"
                           y3="6.33533"
                           yFract="0.75063152"
                           z3="4.22614"
                           zFract="0.19019532"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25128"
                           xFract="0.50370616"
                           y3="8.42503"
                           yFract="0.9982263"
                           z3="6.44281"
                           zFract="0.28995545"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26973"
                           xFract="0.50589218"
                           y3="6.33864"
                           yFract="0.7510237"
                           z3="8.88532"
                           zFract="0.39987939"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2298"
                           xFract="0.50116114"
                           y3="2.10191"
                           yFract="0.24904147"
                           z3="4.25633"
                           zFract="0.19155401"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.37276"
                           xFract="0.75506635"
                           y3="6.27327"
                           yFract="0.74327844"
                           z3="6.52631"
                           zFract="0.29371332"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.18862"
                           xFract="0.25931517"
                           y3="4.39199"
                           yFract="0.52037796"
                           z3="8.91169"
                           zFract="0.40106616"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32371"
                           xFract="0.74925474"
                           y3="8.41082"
                           yFract="0.99654265"
                           z3="4.26736"
                           zFract="0.19205041"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.03307"
                           xFract="-0.00391825"
                           y3="4.30318"
                           yFract="0.50985545"
                           z3="6.49764"
                           zFract="0.29242304"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25967"
                           xFract="0.50470024"
                           y3="4.32756"
                           yFract="0.51274408"
                           z3="6.58539"
                           zFract="0.29637219"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11791"
                           xFract="0.2509372"
                           y3="4.2347"
                           yFract="0.50174171"
                           z3="4.26263"
                           zFract="0.19183753"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.20857"
                           xFract="0.26167891"
                           y3="8.24403"
                           yFract="0.97678081"
                           z3="8.50991"
                           zFract="0.38298425"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12241"
                           xFract="0.25147038"
                           y3="6.23633"
                           yFract="0.73890166"
                           z3="6.43886"
                           zFract="0.28977768"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.27705"
                           xFract="0.7437263"
                           y3="8.38927"
                           yFract="0.99398934"
                           z3="8.56547"
                           zFract="0.3854847"/>
                     <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="0.02743"
                           xFract="0.00325"
                           y3="2.13491"
                           yFract="0.25295142"
                           z3="6.4520"
                           zFract="0.29036904"/>
                     <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="2.12758"
                           xFract="0.25208294"
                           y3="0.08604"
                           yFract="0.01019431"
                           z3="6.44565"
                           zFract="0.29008326"/>
                     <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="0.00147986"
                           y3="0.0238"
                           yFract="0.00281991"
                           z3="4.3116"
                           zFract="0.1940414"/>
                     <atom elementType="O"
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                           xFract="0.00303436"
                           y3="-0.01396"
                           yFract="-0.00165403"
                           z3="8.5719"
                           zFract="0.38577408"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23387678"
                           y3="2.10299"
                           yFract="0.24916943"
                           z3="4.28226"
                           zFract="0.19272097"/>
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                           xFract="0.24861967"
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                           yFract="0.28066706"
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                           zFract="0.41188749"/>
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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="0.49735071"
                           y3="2.0262"
                           yFract="0.24007109"
                           z3="6.57623"
                           zFract="0.29595995"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75045853"
                           y3="0.07522"
                           yFract="0.00891232"
                           z3="6.51703"
                           zFract="0.29329568"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49749289"
                           y3="0.05985"
                           yFract="0.00709123"
                           z3="4.17865"
                           zFract="0.18805806"/>
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                           xFract="0.49847867"
                           y3="0.00362"
                           yFract="0.00042891"
                           z3="8.9822"
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                     <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="6.41989"
                           xFract="0.76065047"
                           y3="2.18709"
                           yFract="0.25913389"
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                     <atom elementType="O"
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                           x3="6.36159"
                           xFract="0.75374289"
                           y3="2.27389"
                           yFract="0.26941825"
                           z3="8.55269"
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                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.73">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           yFract="0.99655806"
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                           yFract="0.50993009"
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                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
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                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
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                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
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                     <bond atomRefs2="a31 a63" order="S"/>
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                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
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                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.0865"
                           xFract="0.24721564"
                           y3="2.19524"
                           yFract="0.26009953"
                           z3="10.11868"
                           zFract="0.45538614"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1485"
                           xFract="0.25456161"
                           y3="2.13692"
                           yFract="0.25318957"
                           z3="6.29996"
                           zFract="0.28352655"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.37602"
                           xFract="0.99241943"
                           y3="6.30407"
                           yFract="0.74692773"
                           z3="8.6823"
                           zFract="0.39074257"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42367"
                           xFract="0.99806517"
                           y3="2.11478"
                           yFract="0.25056635"
                           z3="4.29517"
                           zFract="0.19330198"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3177"
                           xFract="0.74854265"
                           y3="4.22435"
                           yFract="0.5005154"
                           z3="4.18388"
                           zFract="0.18829343"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.37748"
                           xFract="0.75562559"
                           y3="4.25886"
                           yFract="0.50460427"
                           z3="8.70503"
                           zFract="0.39176553"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11591"
                           xFract="0.25070024"
                           y3="0.0036"
                           yFract="0.00042654"
                           z3="4.24031"
                           zFract="0.19083303"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25078"
                           xFract="0.50364692"
                           y3="6.3439"
                           yFract="0.75164692"
                           z3="4.25095"
                           zFract="0.19131188"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.0378"
                           xFract="-0.00447867"
                           y3="2.17289"
                           yFract="0.25745142"
                           z3="8.50129"
                           zFract="0.38259631"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31276"
                           xFract="0.74795735"
                           y3="2.16603"
                           yFract="0.25663863"
                           z3="6.37017"
                           zFract="0.28668632"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00657"
                           xFract="-0.00077844"
                           y3="-0.02941"
                           yFract="-0.0034846"
                           z3="6.43376"
                           zFract="0.28954815"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.31624"
                           xFract="0.51140284"
                           y3="2.14439"
                           yFract="0.25407464"
                           z3="8.62553"
                           zFract="0.38818767"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.40905"
                           xFract="0.99633294"
                           y3="6.33178"
                           yFract="0.7502109"
                           z3="4.22591"
                           zFract="0.19018497"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2558"
                           xFract="0.50424171"
                           y3="8.42515"
                           yFract="0.99824052"
                           z3="6.44929"
                           zFract="0.29024707"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.27324"
                           xFract="0.50630806"
                           y3="6.34064"
                           yFract="0.75126066"
                           z3="8.90858"
                           zFract="0.40092619"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22768"
                           xFract="0.50090995"
                           y3="2.10147"
                           yFract="0.24898934"
                           z3="4.26007"
                           zFract="0.19172232"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.37595"
                           xFract="0.75544431"
                           y3="6.26742"
                           yFract="0.74258531"
                           z3="6.53534"
                           zFract="0.29411971"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.19044"
                           xFract="0.25953081"
                           y3="4.39851"
                           yFract="0.52115047"
                           z3="8.91727"
                           zFract="0.40131728"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32576"
                           xFract="0.74949763"
                           y3="8.41205"
                           yFract="0.99668839"
                           z3="4.26935"
                           zFract="0.19213996"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.03701"
                           xFract="-0.00438507"
                           y3="4.30944"
                           yFract="0.51059716"
                           z3="6.50688"
                           zFract="0.29283888"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26303"
                           xFract="0.50509834"
                           y3="4.32962"
                           yFract="0.51298815"
                           z3="6.5900"
                           zFract="0.29657966"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1193"
                           xFract="0.2511019"
                           y3="4.23553"
                           yFract="0.50184005"
                           z3="4.26969"
                           zFract="0.19215527"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.21581"
                           xFract="0.26253673"
                           y3="8.24114"
                           yFract="0.97643839"
                           z3="8.51471"
                           zFract="0.38320027"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11279"
                           xFract="0.25033057"
                           y3="6.23678"
                           yFract="0.73895498"
                           z3="6.43964"
                           zFract="0.28981278"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.27674"
                           xFract="0.74368957"
                           y3="8.39432"
                           yFract="0.99458768"
                           z3="8.56739"
                           zFract="0.38557111"/>
                     <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="0.03295"
                           xFract="0.00390403"
                           y3="2.14079"
                           yFract="0.2536481"
                           z3="6.46298"
                           zFract="0.29086319"/>
                     <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="2.12852"
                           xFract="0.25219431"
                           y3="0.07961"
                           yFract="0.00943246"
                           z3="6.45577"
                           zFract="0.2905387"/>
                     <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="0.00324"
                           xFract="0.00038389"
                           y3="0.03032"
                           yFract="0.00359242"
                           z3="4.31468"
                           zFract="0.19418002"/>
                     <atom elementType="O"
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                           x3="0.02328"
                           xFract="0.00275829"
                           y3="-0.0193"
                           yFract="-0.00228673"
                           z3="8.58458"
                           zFract="0.38634473"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23443246"
                           y3="2.10162"
                           yFract="0.24900711"
                           z3="4.29311"
                           zFract="0.19320927"/>
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                           xFract="0.24917654"
                           y3="2.37256"
                           yFract="0.281109"
                           z3="9.16684"
                           zFract="0.41254905"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49707701"
                           y3="2.02396"
                           yFract="0.23980569"
                           z3="6.59178"
                           zFract="0.29665977"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75043365"
                           y3="0.08881"
                           yFract="0.01052251"
                           z3="6.52898"
                           zFract="0.29383348"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49859597"
                           y3="0.0592"
                           yFract="0.00701422"
                           z3="4.18019"
                           zFract="0.18812736"/>
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                           x3="4.20879"
                           xFract="0.4986718"
                           y3="0.01037"
                           yFract="0.00122867"
                           z3="9.00342"
                           zFract="0.40519442"/>
                     <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="6.42255"
                           xFract="0.76096564"
                           y3="2.18046"
                           yFract="0.25834834"
                           z3="4.25235"
                           zFract="0.19137489"/>
                     <atom elementType="O"
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                           x3="6.36372"
                           xFract="0.75399526"
                           y3="2.27718"
                           yFract="0.26980806"
                           z3="8.57114"
                           zFract="0.38573987"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.76">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.7500"
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                           yFract="0.7500"
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                           y3="2.1426"
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                           y3="8.41174"
                           yFract="0.99665166"
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                           xFract="0.5000"
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                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
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                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
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                     <bond atomRefs2="a27 a71" order="S"/>
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                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
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                     <bond atomRefs2="a31 a63" order="S"/>
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                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
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                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
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                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
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                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.08658"
                           xFract="0.24722512"
                           y3="2.19314"
                           yFract="0.25985071"
                           z3="10.12816"
                           zFract="0.45581278"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.14875"
                           xFract="0.25459123"
                           y3="2.13679"
                           yFract="0.25317417"
                           z3="6.30052"
                           zFract="0.28355176"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.37978"
                           xFract="0.99286493"
                           y3="6.30548"
                           yFract="0.74709479"
                           z3="8.68736"
                           zFract="0.3909703"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42441"
                           xFract="0.99815284"
                           y3="2.11502"
                           yFract="0.25059479"
                           z3="4.29498"
                           zFract="0.19329343"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.31767"
                           xFract="0.7485391"
                           y3="4.22405"
                           yFract="0.50047986"
                           z3="4.18431"
                           zFract="0.18831278"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.37308"
                           xFract="0.75510427"
                           y3="4.26018"
                           yFract="0.50476066"
                           z3="8.70532"
                           zFract="0.39177858"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11586"
                           xFract="0.25069431"
                           y3="0.00369"
                           yFract="0.0004372"
                           z3="4.2404"
                           zFract="0.19083708"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25059"
                           xFract="0.50362441"
                           y3="6.3439"
                           yFract="0.75164692"
                           z3="4.25122"
                           zFract="0.19132403"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03734"
                           xFract="-0.00442417"
                           y3="2.17287"
                           yFract="0.25744905"
                           z3="8.50207"
                           zFract="0.38263141"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31307"
                           xFract="0.74799408"
                           y3="2.16603"
                           yFract="0.25663863"
                           z3="6.37048"
                           zFract="0.28670027"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00693"
                           xFract="-0.00082109"
                           y3="-0.03022"
                           yFract="-0.00358057"
                           z3="6.43418"
                           zFract="0.28956706"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.31615"
                           xFract="0.51139218"
                           y3="2.14544"
                           yFract="0.25419905"
                           z3="8.62675"
                           zFract="0.38824257"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.4089"
                           xFract="0.99631517"
                           y3="6.33115"
                           yFract="0.75013626"
                           z3="4.2250"
                           zFract="0.19014401"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25613"
                           xFract="0.50428081"
                           y3="8.42526"
                           yFract="0.99825355"
                           z3="6.44977"
                           zFract="0.29026868"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.27402"
                           xFract="0.50640047"
                           y3="6.34104"
                           yFract="0.75130806"
                           z3="8.91015"
                           zFract="0.40099685"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22713"
                           xFract="0.50084479"
                           y3="2.10127"
                           yFract="0.24896564"
                           z3="4.26013"
                           zFract="0.19172502"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.37628"
                           xFract="0.75548341"
                           y3="6.2674"
                           yFract="0.74258294"
                           z3="6.53482"
                           zFract="0.29409631"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.19071"
                           xFract="0.2595628"
                           y3="4.39837"
                           yFract="0.52113389"
                           z3="8.91702"
                           zFract="0.40130603"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32598"
                           xFract="0.7495237"
                           y3="8.41202"
                           yFract="0.99668483"
                           z3="4.26953"
                           zFract="0.19214806"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.03715"
                           xFract="-0.00440166"
                           y3="4.3102"
                           yFract="0.5106872"
                           z3="6.50701"
                           zFract="0.29284473"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2628"
                           xFract="0.50507109"
                           y3="4.32971"
                           yFract="0.51299882"
                           z3="6.59063"
                           zFract="0.29660801"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11917"
                           xFract="0.25108649"
                           y3="4.2355"
                           yFract="0.50183649"
                           z3="4.27013"
                           zFract="0.19217507"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.21619"
                           xFract="0.26258175"
                           y3="8.24091"
                           yFract="0.97641114"
                           z3="8.51499"
                           zFract="0.38321287"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11178"
                           xFract="0.2502109"
                           y3="6.23729"
                           yFract="0.7390154"
                           z3="6.43996"
                           zFract="0.28982718"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.27671"
                           xFract="0.74368602"
                           y3="8.39444"
                           yFract="0.9946019"
                           z3="8.56796"
                           zFract="0.38559676"/>
                     <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="0.03338"
                           xFract="0.00395498"
                           y3="2.14169"
                           yFract="0.25375474"
                           z3="6.46415"
                           zFract="0.29091584"/>
                     <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="2.12801"
                           xFract="0.25213389"
                           y3="0.07904"
                           yFract="0.00936493"
                           z3="6.4562"
                           zFract="0.29055806"/>
                     <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="0.00262"
                           xFract="0.00031043"
                           y3="0.03069"
                           yFract="0.00363626"
                           z3="4.31461"
                           zFract="0.19417687"/>
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                           x3="0.02241"
                           xFract="0.00265521"
                           y3="-0.02026"
                           yFract="-0.00240047"
                           z3="8.58575"
                           zFract="0.38639739"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2344609"
                           y3="2.1007"
                           yFract="0.2488981"
                           z3="4.29333"
                           zFract="0.19321917"/>
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                           xFract="0.24918839"
                           y3="2.37464"
                           yFract="0.28135545"
                           z3="9.15943"
                           zFract="0.41221557"/>
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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="0.49698815"
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                           yFract="0.23976659"
                           z3="6.59281"
                           zFract="0.29670612"/>
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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="0.75046445"
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                           yFract="0.01068839"
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                           zFract="0.29387219"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49870616"
                           y3="0.05951"
                           yFract="0.00705095"
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                           xFract="0.49874882"
                           y3="0.0110"
                           yFract="0.00130332"
                           z3="9.00516"
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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="6.42257"
                           xFract="0.76096801"
                           y3="2.18036"
                           yFract="0.25833649"
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                           zFract="0.19138614"/>
                     <atom elementType="O"
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                           x3="6.3647"
                           xFract="0.75411137"
                           y3="2.27756"
                           yFract="0.26985308"
                           z3="8.57204"
                           zFract="0.38578038"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.79">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.19245"
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                           yFract="0.0000"
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                           yFract="0.25063626"
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                           xFract="0.74850592"
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                           yFract="0.50043365"
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                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           z3="8.50365"
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                           yFract="0.25663981"
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                           xFract="0.0000"
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                           z3="0.0000"
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                           xFract="0.0000"
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                           y3="8.4121"
                           yFract="0.99669431"
                           z3="4.26989"
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                           yFract="0.51083175"
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                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a14 a72" order="S"/>
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                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
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                     <bond atomRefs2="a19 a78" order="S"/>
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                     <bond atomRefs2="a19 a58" order="S"/>
                     <bond atomRefs2="a19 a51" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
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                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.08767"
                           xFract="0.24735427"
                           y3="2.19129"
                           yFract="0.25963152"
                           z3="10.13113"
                           zFract="0.45594644"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.14983"
                           xFract="0.25471919"
                           y3="2.13672"
                           yFract="0.25316588"
                           z3="6.30589"
                           zFract="0.28379343"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.38949"
                           xFract="0.9940154"
                           y3="6.30954"
                           yFract="0.74757583"
                           z3="8.72627"
                           zFract="0.39272142"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42759"
                           xFract="0.99852962"
                           y3="2.11641"
                           yFract="0.25075948"
                           z3="4.29503"
                           zFract="0.19329568"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.31662"
                           xFract="0.74841469"
                           y3="4.22217"
                           yFract="0.50025711"
                           z3="4.18674"
                           zFract="0.18842214"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.36419"
                           xFract="0.75405095"
                           y3="4.26599"
                           yFract="0.50544905"
                           z3="8.70949"
                           zFract="0.39196625"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11569"
                           xFract="0.25067417"
                           y3="0.00376"
                           yFract="0.0004455"
                           z3="4.24184"
                           zFract="0.19090189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24936"
                           xFract="0.50347867"
                           y3="6.3437"
                           yFract="0.75162322"
                           z3="4.25348"
                           zFract="0.19142574"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03421"
                           xFract="-0.00405332"
                           y3="2.1747"
                           yFract="0.25766588"
                           z3="8.50943"
                           zFract="0.38296265"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31589"
                           xFract="0.7483282"
                           y3="2.16632"
                           yFract="0.25667299"
                           z3="6.3751"
                           zFract="0.28690819"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00968"
                           xFract="-0.00114692"
                           y3="-0.03656"
                           yFract="-0.00433175"
                           z3="6.43857"
                           zFract="0.28976463"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.31657"
                           xFract="0.51144194"
                           y3="2.1520"
                           yFract="0.2549763"
                           z3="8.63679"
                           zFract="0.38869442"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.4080"
                           xFract="0.99620853"
                           y3="6.32737"
                           yFract="0.74968839"
                           z3="4.21951"
                           zFract="0.18989694"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25881"
                           xFract="0.50459834"
                           y3="8.42599"
                           yFract="0.99834005"
                           z3="6.45466"
                           zFract="0.29048875"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.27924"
                           xFract="0.50701896"
                           y3="6.34433"
                           yFract="0.75169787"
                           z3="8.92571"
                           zFract="0.40169712"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2246"
                           xFract="0.50054502"
                           y3="2.10049"
                           yFract="0.24887322"
                           z3="4.26176"
                           zFract="0.19179838"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.37867"
                           xFract="0.75576659"
                           y3="6.2658"
                           yFract="0.74239336"
                           z3="6.53479"
                           zFract="0.29409496"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.19303"
                           xFract="0.25983768"
                           y3="4.39993"
                           yFract="0.52131872"
                           z3="8.91812"
                           zFract="0.40135554"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32746"
                           xFract="0.74969905"
                           y3="8.41229"
                           yFract="0.99671682"
                           z3="4.27126"
                           zFract="0.19222592"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.03912"
                           xFract="-0.00463507"
                           y3="4.31546"
                           yFract="0.51131043"
                           z3="6.51098"
                           zFract="0.2930234"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26277"
                           xFract="0.50506754"
                           y3="4.33104"
                           yFract="0.5131564"
                           z3="6.59563"
                           zFract="0.29683303"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11891"
                           xFract="0.25105569"
                           y3="4.2355"
                           yFract="0.50183649"
                           z3="4.27433"
                           zFract="0.19236409"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.22145"
                           xFract="0.26320498"
                           y3="8.23873"
                           yFract="0.97615284"
                           z3="8.51825"
                           zFract="0.38335959"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.10404"
                           xFract="0.24929384"
                           y3="6.23956"
                           yFract="0.73928436"
                           z3="6.44182"
                           zFract="0.28991089"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.27617"
                           xFract="0.74362204"
                           y3="8.3966"
                           yFract="0.99485782"
                           z3="8.57245"
                           zFract="0.38579883"/>
                     <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="0.03738"
                           xFract="0.00442891"
                           y3="2.1478"
                           yFract="0.25447867"
                           z3="6.47334"
                           zFract="0.29132943"/>
                     <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="2.12551"
                           xFract="0.25183768"
                           y3="0.0739"
                           yFract="0.00875592"
                           z3="6.46117"
                           zFract="0.29078173"/>
                     <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="-0.00257"
                           xFract="-0.0003045"
                           y3="0.03493"
                           yFract="0.00413863"
                           z3="4.31569"
                           zFract="0.19422547"/>
                     <atom elementType="O"
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                           x3="0.01829"
                           xFract="0.00216706"
                           y3="-0.02771"
                           yFract="-0.00328318"
                           z3="8.59599"
                           zFract="0.38685824"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23472749"
                           y3="2.09573"
                           yFract="0.24830924"
                           z3="4.29729"
                           zFract="0.19339739"/>
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                           xFract="0.24931872"
                           y3="2.37629"
                           yFract="0.28155095"
                           z3="9.17483"
                           zFract="0.41290864"/>
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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="0.49650118"
                           y3="2.02129"
                           yFract="0.23948934"
                           z3="6.60306"
                           zFract="0.29716742"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75062915"
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                           yFract="0.01188507"
                           z3="6.53807"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49944905"
                           y3="0.06096"
                           yFract="0.00722275"
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                           xFract="0.49911137"
                           y3="0.01498"
                           yFract="0.00177488"
                           z3="9.02037"
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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="6.42319"
                           xFract="0.76104147"
                           y3="2.17829"
                           yFract="0.25809123"
                           z3="4.25494"
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                     <atom elementType="O"
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                           x3="6.36939"
                           xFract="0.75466706"
                           y3="2.28153"
                           yFract="0.27032346"
                           z3="8.58226"
                           zFract="0.38624032"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.03719"
                           xFract="0.0044064"
                           y3="6.35028"
                           yFract="0.75240284"
                           z3="6.23273"
                           zFract="0.2805009"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.82">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.24734716"
                           y3="2.19116"
                           yFract="0.25961611"
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                           yFract="0.25316588"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="6.30935"
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                           z3="0.0000"
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                           y3="2.11641"
                           yFract="0.25075948"
                           z3="4.2950"
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                           xFract="0.74841469"
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                           yFract="0.50026303"
                           z3="4.18665"
                           zFract="0.18841809"/>
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                           y3="4.26583"
                           yFract="0.50543009"
                           z3="8.7094"
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                           xFract="0.7500"
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                           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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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2506718"
                           y3="0.00373"
                           yFract="0.00044194"
                           z3="4.24183"
                           zFract="0.19090144"/>
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                           y3="6.34371"
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                           z3="8.50928"
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                           xFract="0.74833175"
                           y3="2.16629"
                           yFract="0.25666943"
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                           xFract="0.0000"
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                           y3="2.15195"
                           yFract="0.25497038"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.74969431"
                           z3="4.2197"
                           zFract="0.18990549"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.2904847"/>
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                           y3="6.34421"
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                           y3="6.26575"
                           yFract="0.74238744"
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                           xFract="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="8.41229"
                           yFract="0.99671682"
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                           zFract="0.19222412"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.31541"
                           yFract="0.5113045"
                           z3="6.51093"
                           zFract="0.29302115"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           y3="4.3310"
                           yFract="0.51315166"
                           z3="6.59553"
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                           yFract="0.7500"
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                     <bond atomRefs2="a14 a73" order="S"/>
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                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
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                     <bond atomRefs2="a19 a78" order="S"/>
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                     <bond atomRefs2="a19 a58" order="S"/>
                     <bond atomRefs2="a19 a51" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.08876"
                           xFract="0.24748341"
                           y3="2.19052"
                           yFract="0.25954028"
                           z3="10.13395"
                           zFract="0.45607336"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.15063"
                           xFract="0.25481398"
                           y3="2.13676"
                           yFract="0.25317062"
                           z3="6.30865"
                           zFract="0.28391764"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.38738"
                           xFract="0.9937654"
                           y3="6.31448"
                           yFract="0.74816114"
                           z3="8.7312"
                           zFract="0.39294329"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42942"
                           xFract="0.99874645"
                           y3="2.11585"
                           yFract="0.25069313"
                           z3="4.29628"
                           zFract="0.19335194"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.31707"
                           xFract="0.74846801"
                           y3="4.22103"
                           yFract="0.50012204"
                           z3="4.18878"
                           zFract="0.18851395"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3694"
                           xFract="0.75466825"
                           y3="4.26923"
                           yFract="0.50583294"
                           z3="8.71123"
                           zFract="0.39204455"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1161"
                           xFract="0.25072275"
                           y3="0.00453"
                           yFract="0.00053673"
                           z3="4.24169"
                           zFract="0.19089514"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25101"
                           xFract="0.50367417"
                           y3="6.34341"
                           yFract="0.75158886"
                           z3="4.25469"
                           zFract="0.1914802"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03403"
                           xFract="-0.00403199"
                           y3="2.17505"
                           yFract="0.25770735"
                           z3="8.5125"
                           zFract="0.38310081"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31403"
                           xFract="0.74810782"
                           y3="2.16741"
                           yFract="0.25680213"
                           z3="6.37527"
                           zFract="0.28691584"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01098"
                           xFract="-0.00130095"
                           y3="-0.03758"
                           yFract="-0.00445261"
                           z3="6.44147"
                           zFract="0.28989514"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.3186"
                           xFract="0.51168246"
                           y3="2.15176"
                           yFract="0.25494787"
                           z3="8.63979"
                           zFract="0.38882943"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.40683"
                           xFract="0.99606991"
                           y3="6.32715"
                           yFract="0.74966232"
                           z3="4.21535"
                           zFract="0.18970972"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25824"
                           xFract="0.50453081"
                           y3="8.42648"
                           yFract="0.9983981"
                           z3="6.45624"
                           zFract="0.29055986"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.28219"
                           xFract="0.50736848"
                           y3="6.34734"
                           yFract="0.7520545"
                           z3="8.92803"
                           zFract="0.40180153"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22504"
                           xFract="0.50059716"
                           y3="2.10074"
                           yFract="0.24890284"
                           z3="4.26155"
                           zFract="0.19178893"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3785"
                           xFract="0.75574645"
                           y3="6.26797"
                           yFract="0.74265047"
                           z3="6.53018"
                           zFract="0.29388749"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.19395"
                           xFract="0.25994668"
                           y3="4.39771"
                           yFract="0.52105569"
                           z3="8.91796"
                           zFract="0.40134833"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32726"
                           xFract="0.74967536"
                           y3="8.41218"
                           yFract="0.99670379"
                           z3="4.27207"
                           zFract="0.19226238"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.03928"
                           xFract="-0.00465403"
                           y3="4.31571"
                           yFract="0.51134005"
                           z3="6.51157"
                           zFract="0.29304995"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26201"
                           xFract="0.50497749"
                           y3="4.33193"
                           yFract="0.51326185"
                           z3="6.59763"
                           zFract="0.29692304"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11832"
                           xFract="0.25098578"
                           y3="4.23513"
                           yFract="0.50179265"
                           z3="4.27437"
                           zFract="0.19236589"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.22463"
                           xFract="0.26358175"
                           y3="8.23833"
                           yFract="0.97610545"
                           z3="8.51918"
                           zFract="0.38340144"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.10268"
                           xFract="0.2491327"
                           y3="6.24066"
                           yFract="0.73941469"
                           z3="6.4425"
                           zFract="0.28994149"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.27533"
                           xFract="0.74352251"
                           y3="8.39549"
                           yFract="0.9947263"
                           z3="8.57662"
                           zFract="0.3859865"/>
                     <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="0.03872"
                           xFract="0.00458768"
                           y3="2.14942"
                           yFract="0.25467062"
                           z3="6.47524"
                           zFract="0.29141494"/>
                     <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="2.12257"
                           xFract="0.25148934"
                           y3="0.07258"
                           yFract="0.00859953"
                           z3="6.46029"
                           zFract="0.29074212"/>
                     <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="-0.00131"
                           xFract="-0.00015521"
                           y3="0.03511"
                           yFract="0.00415995"
                           z3="4.31552"
                           zFract="0.19421782"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01808"
                           xFract="0.00214218"
                           y3="-0.03228"
                           yFract="-0.00382464"
                           z3="8.59885"
                           zFract="0.38698695"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23465047"
                           y3="2.09357"
                           yFract="0.24805332"
                           z3="4.29531"
                           zFract="0.19330828"/>
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                           xFract="0.24922275"
                           y3="2.3756"
                           yFract="0.28146919"
                           z3="9.17534"
                           zFract="0.41293159"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49631517"
                           y3="2.02064"
                           yFract="0.23941232"
                           z3="6.60479"
                           zFract="0.29724527"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75079621"
                           y3="0.09968"
                           yFract="0.01181043"
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                           zFract="0.29425968"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49932346"
                           y3="0.06232"
                           yFract="0.00738389"
                           z3="4.18435"
                           zFract="0.18831458"/>
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                           xFract="0.49914692"
                           y3="0.01297"
                           yFract="0.00153673"
                           z3="9.0215"
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                     <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="6.42247"
                           xFract="0.76095616"
                           y3="2.18046"
                           yFract="0.25834834"
                           z3="4.25457"
                           zFract="0.1914748"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.36875"
                           xFract="0.75459123"
                           y3="2.2843"
                           yFract="0.27065166"
                           z3="8.58115"
                           zFract="0.38619037"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a63"
                           x3="0.03363"
                           xFract="0.0039846"
                           y3="6.35039"
                           yFract="0.75241588"
                           z3="6.23585"
                           zFract="0.28064131"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                  <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.85">
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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="0.2476872"
                           y3="2.18957"
                           yFract="0.25942773"
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                           yFract="0.25317891"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="6.32218"
                           yFract="0.74907346"
                           z3="8.73936"
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                           yFract="0.5000"
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                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.25059479"
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                           xFract="0.74854739"
                           y3="4.21925"
                           yFract="0.49991114"
                           z3="4.19197"
                           zFract="0.18865752"/>
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                           y3="4.27434"
                           yFract="0.50643839"
                           z3="8.71398"
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                           xFract="0.7500"
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                           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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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.11674"
                           xFract="0.25079858"
                           y3="0.00572"
                           yFract="0.00067773"
                           z3="4.24147"
                           zFract="0.19088524"/>
                     <atom elementType="Mg"
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                           xFract="0.50397512"
                           y3="6.34297"
                           yFract="0.75153673"
                           z3="4.25659"
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                           yFract="0.25777251"
                           z3="8.51734"
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                           xFract="0.74777251"
                           y3="2.16909"
                           yFract="0.25700118"
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                           y3="-0.03924"
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                           xFract="0.0000"
                           y3="4.2200"
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                           y3="2.15147"
                           yFract="0.25491351"
                           z3="8.64454"
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                           y3="2.1100"
                           yFract="0.2500"
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                           y3="6.32676"
                           yFract="0.74961611"
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                           zFract="0.18941539"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           yFract="0.75261019"
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                           yFract="0.74304265"
                           z3="6.52308"
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74964218"
                           y3="8.41202"
                           yFract="0.99668483"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           zFract="0.29309361"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.50483768"
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                           yFract="0.51342773"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a15 a17" order="S"/>
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                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
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                     <bond atomRefs2="a19 a78" order="S"/>
                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a19 a58" order="S"/>
                     <bond atomRefs2="a19 a51" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.08985"
                           xFract="0.24761256"
                           y3="2.18946"
                           yFract="0.25941469"
                           z3="10.13847"
                           zFract="0.45627678"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.15085"
                           xFract="0.25484005"
                           y3="2.1367"
                           yFract="0.25316351"
                           z3="6.3102"
                           zFract="0.2839874"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.38864"
                           xFract="0.99391469"
                           y3="6.31769"
                           yFract="0.74854147"
                           z3="8.73549"
                           zFract="0.39313636"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.43002"
                           xFract="0.99881754"
                           y3="2.11511"
                           yFract="0.25060545"
                           z3="4.29752"
                           zFract="0.19340774"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.31704"
                           xFract="0.74846445"
                           y3="4.21967"
                           yFract="0.4999609"
                           z3="4.18993"
                           zFract="0.18856571"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.37027"
                           xFract="0.75477133"
                           y3="4.27141"
                           yFract="0.50609123"
                           z3="8.71267"
                           zFract="0.39210936"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11635"
                           xFract="0.25075237"
                           y3="0.00478"
                           yFract="0.00056635"
                           z3="4.24171"
                           zFract="0.19089604"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25191"
                           xFract="0.50378081"
                           y3="6.34313"
                           yFract="0.75155569"
                           z3="4.2557"
                           zFract="0.19152565"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03418"
                           xFract="-0.00404976"
                           y3="2.17542"
                           yFract="0.25775118"
                           z3="8.51515"
                           zFract="0.38322007"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31236"
                           xFract="0.74790995"
                           y3="2.16771"
                           yFract="0.25683768"
                           z3="6.37566"
                           zFract="0.28693339"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01196"
                           xFract="-0.00141706"
                           y3="-0.03835"
                           yFract="-0.00454384"
                           z3="6.4439"
                           zFract="0.2900045"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.32068"
                           xFract="0.51192891"
                           y3="2.15211"
                           yFract="0.25498934"
                           z3="8.64221"
                           zFract="0.38893834"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.40622"
                           xFract="0.99599763"
                           y3="6.32745"
                           yFract="0.74969787"
                           z3="4.21365"
                           zFract="0.18963321"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25759"
                           xFract="0.50445379"
                           y3="8.42681"
                           yFract="0.9984372"
                           z3="6.45754"
                           zFract="0.29061836"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.28516"
                           xFract="0.50772038"
                           y3="6.34953"
                           yFract="0.75231398"
                           z3="8.9303"
                           zFract="0.40190369"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22535"
                           xFract="0.50063389"
                           y3="2.10099"
                           yFract="0.24893246"
                           z3="4.26127"
                           zFract="0.19177633"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.37812"
                           xFract="0.75570142"
                           y3="6.27013"
                           yFract="0.7429064"
                           z3="6.52519"
                           zFract="0.29366292"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.19467"
                           xFract="0.26003199"
                           y3="4.39689"
                           yFract="0.52095853"
                           z3="8.91751"
                           zFract="0.40132808"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32713"
                           xFract="0.74965995"
                           y3="8.41224"
                           yFract="0.9967109"
                           z3="4.27291"
                           zFract="0.19230018"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.03946"
                           xFract="-0.00467536"
                           y3="4.31596"
                           yFract="0.51136967"
                           z3="6.51239"
                           zFract="0.29308686"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26163"
                           xFract="0.50493246"
                           y3="4.33299"
                           yFract="0.51338744"
                           z3="6.59997"
                           zFract="0.29702835"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1179"
                           xFract="0.25093602"
                           y3="4.23473"
                           yFract="0.50174526"
                           z3="4.27484"
                           zFract="0.19238704"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.22752"
                           xFract="0.26392417"
                           y3="8.23763"
                           yFract="0.97602251"
                           z3="8.5196"
                           zFract="0.38342034"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1010"
                           xFract="0.24893365"
                           y3="6.24184"
                           yFract="0.7395545"
                           z3="6.44323"
                           zFract="0.28997435"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.2749"
                           xFract="0.74347156"
                           y3="8.39438"
                           yFract="0.99459479"
                           z3="8.57987"
                           zFract="0.38613276"/>
                     <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="0.04006"
                           xFract="0.00474645"
                           y3="2.15083"
                           yFract="0.25483768"
                           z3="6.47745"
                           zFract="0.2915144"/>
                     <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="2.11967"
                           xFract="0.25114573"
                           y3="0.07134"
                           yFract="0.00845261"
                           z3="6.46023"
                           zFract="0.29073942"/>
                     <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="-0.00056"
                           xFract="-0.00006635"
                           y3="0.03498"
                           yFract="0.00414455"
                           z3="4.31547"
                           zFract="0.19421557"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01722"
                           xFract="0.00204028"
                           y3="-0.03588"
                           yFract="-0.00425118"
                           z3="8.60204"
                           zFract="0.38713051"/>
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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="0.23464455"
                           y3="2.09245"
                           yFract="0.24792062"
                           z3="4.29469"
                           zFract="0.19328038"/>
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                           y3="2.37434"
                           yFract="0.28131991"
                           z3="9.17452"
                           zFract="0.41289469"/>
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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="0.49615047"
                           y3="2.01988"
                           yFract="0.23932227"
                           z3="6.60703"
                           zFract="0.29734608"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75091114"
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                           yFract="0.01177844"
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                           zFract="0.29431413"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49923223"
                           y3="0.06362"
                           yFract="0.00753791"
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                           xFract="0.49927607"
                           y3="0.01163"
                           yFract="0.00137796"
                           z3="9.02298"
                           zFract="0.40607471"/>
                     <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="6.4224"
                           xFract="0.76094787"
                           y3="2.18272"
                           yFract="0.25861611"
                           z3="4.25457"
                           zFract="0.1914748"/>
                     <atom elementType="O"
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                           x3="6.36891"
                           xFract="0.75461019"
                           y3="2.28678"
                           yFract="0.2709455"
                           z3="8.58053"
                           zFract="0.38616247"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.03034"
                           xFract="0.00359479"
                           y3="6.34996"
                           yFract="0.75236493"
                           z3="6.23706"
                           zFract="0.28069577"/>
                     <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="2.27073"
                           xFract="0.26904384"
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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.88">
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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="0.24763863"
                           y3="2.18918"
                           yFract="0.25938152"
                           z3="10.13979"
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                           y3="2.13667"
                           yFract="0.25315995"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.99400474"
                           y3="6.31807"
                           yFract="0.74858649"
                           z3="8.73621"
                           zFract="0.39316877"/>
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                           x3="2.1100"
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                           yFract="0.5000"
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                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.99880806"
                           y3="2.11492"
                           yFract="0.25058294"
                           z3="4.29778"
                           zFract="0.19341944"/>
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                           xFract="0.74845498"
                           y3="4.21936"
                           yFract="0.49992417"
                           z3="4.19002"
                           zFract="0.18856976"/>
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                           xFract="0.75471445"
                           y3="4.27169"
                           yFract="0.50612441"
                           z3="8.71291"
                           zFract="0.39212016"/>
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                           xFract="0.7500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11637"
                           xFract="0.25075474"
                           y3="0.00476"
                           yFract="0.00056398"
                           z3="4.24174"
                           zFract="0.19089739"/>
                     <atom elementType="Mg"
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                           xFract="0.50378791"
                           y3="6.34307"
                           yFract="0.75154858"
                           z3="4.25588"
                           zFract="0.19153375"/>
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                           xFract="-0.00406043"
                           y3="2.17549"
                           yFract="0.25775948"
                           z3="8.51561"
                           zFract="0.38324077"/>
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                           xFract="0.74787322"
                           y3="2.16765"
                           yFract="0.25683057"
                           z3="6.37577"
                           zFract="0.28693834"/>
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                           y3="-0.03846"
                           yFract="-0.00455687"
                           z3="6.44432"
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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="0.51197986"
                           y3="2.15226"
                           yFract="0.25500711"
                           z3="8.64261"
                           zFract="0.38895635"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           y3="6.3276"
                           yFract="0.74971564"
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                           zFract="0.18963501"/>
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                           x3="2.1100"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="8.42686"
                           yFract="0.99844313"
                           z3="6.45775"
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                           xFract="0.50779265"
                           y3="6.34985"
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                           xFract="0.75568839"
                           y3="6.27057"
                           yFract="0.74295853"
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                           y3="4.39694"
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                           zFract="0.40132178"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74965758"
                           y3="8.41228"
                           yFract="0.99671564"
                           z3="4.27308"
                           zFract="0.19230783"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.3160"
                           yFract="0.51137441"
                           z3="6.51258"
                           zFract="0.29309541"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.50493009"
                           y3="4.33323"
                           yFract="0.51341588"
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                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.50173578"
                           z3="4.27499"
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                     <bond atomRefs2="a16 a75" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
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                     <bond atomRefs2="a18 a42" order="S"/>
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                     <bond atomRefs2="a19 a78" order="S"/>
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                     <bond atomRefs2="a19 a58" order="S"/>
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                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.09136"
                           xFract="0.24779147"
                           y3="2.18883"
                           yFract="0.25934005"
                           z3="10.14055"
                           zFract="0.45637039"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.15023"
                           xFract="0.25476659"
                           y3="2.13649"
                           yFract="0.25313863"
                           z3="6.31046"
                           zFract="0.2839991"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39329"
                           xFract="0.99446564"
                           y3="6.31897"
                           yFract="0.74869313"
                           z3="8.73983"
                           zFract="0.39333168"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42912"
                           xFract="0.9987109"
                           y3="2.11397"
                           yFract="0.25047038"
                           z3="4.29915"
                           zFract="0.1934811"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.31658"
                           xFract="0.74840995"
                           y3="4.21782"
                           yFract="0.49974171"
                           z3="4.19017"
                           zFract="0.18857651"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.36697"
                           xFract="0.75438033"
                           y3="4.27316"
                           yFract="0.50629858"
                           z3="8.71393"
                           zFract="0.39216607"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11636"
                           xFract="0.25075355"
                           y3="0.00436"
                           yFract="0.00051659"
                           z3="4.24202"
                           zFract="0.19090999"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25185"
                           xFract="0.5037737"
                           y3="6.34267"
                           yFract="0.75150118"
                           z3="4.25663"
                           zFract="0.19156751"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03485"
                           xFract="-0.00412915"
                           y3="2.17609"
                           yFract="0.25783057"
                           z3="8.51793"
                           zFract="0.38334518"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31052"
                           xFract="0.74769194"
                           y3="2.16704"
                           yFract="0.25675829"
                           z3="6.37657"
                           zFract="0.28697435"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01278"
                           xFract="-0.00151422"
                           y3="-0.0389"
                           yFract="-0.004609"
                           z3="6.44639"
                           zFract="0.29011656"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.32338"
                           xFract="0.51224882"
                           y3="2.15333"
                           yFract="0.25513389"
                           z3="8.64441"
                           zFract="0.38903735"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.4063"
                           xFract="0.99600711"
                           y3="6.3285"
                           yFract="0.74982227"
                           z3="4.21516"
                           zFract="0.18970117"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25661"
                           xFract="0.50433768"
                           y3="8.42703"
                           yFract="0.99846327"
                           z3="6.4588"
                           zFract="0.29067507"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.28917"
                           xFract="0.5081955"
                           y3="6.35119"
                           yFract="0.75251066"
                           z3="8.93322"
                           zFract="0.4020351"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2255"
                           xFract="0.50065166"
                           y3="2.10138"
                           yFract="0.24897867"
                           z3="4.26077"
                           zFract="0.19175383"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.37726"
                           xFract="0.75559953"
                           y3="6.27305"
                           yFract="0.74325237"
                           z3="6.51806"
                           zFract="0.29334203"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.19526"
                           xFract="0.2601019"
                           y3="4.39784"
                           yFract="0.52107109"
                           z3="8.91643"
                           zFract="0.40127948"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32702"
                           xFract="0.74964692"
                           y3="8.41256"
                           yFract="0.99674882"
                           z3="4.27397"
                           zFract="0.19234788"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.03981"
                           xFract="-0.00471682"
                           y3="4.31618"
                           yFract="0.51139573"
                           z3="6.51394"
                           zFract="0.29315662"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26161"
                           xFract="0.50493009"
                           y3="4.3347"
                           yFract="0.51359005"
                           z3="6.60346"
                           zFract="0.29718542"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11762"
                           xFract="0.25090284"
                           y3="4.23416"
                           yFract="0.50167773"
                           z3="4.27607"
                           zFract="0.19244239"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.23096"
                           xFract="0.26433175"
                           y3="8.23635"
                           yFract="0.97587085"
                           z3="8.51942"
                           zFract="0.38341224"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.09839"
                           xFract="0.24862441"
                           y3="6.24344"
                           yFract="0.73974408"
                           z3="6.4442"
                           zFract="0.290018"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.27515"
                           xFract="0.74350118"
                           y3="8.39271"
                           yFract="0.99439692"
                           z3="8.58272"
                           zFract="0.38626103"/>
                     <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="0.04172"
                           xFract="0.00494313"
                           y3="2.1523"
                           yFract="0.25501185"
                           z3="6.48085"
                           zFract="0.29166742"/>
                     <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="2.11588"
                           xFract="0.25069668"
                           y3="0.06973"
                           yFract="0.00826185"
                           z3="6.46145"
                           zFract="0.29079433"/>
                     <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="-0.00046"
                           xFract="-0.0000545"
                           y3="0.03426"
                           yFract="0.00405924"
                           z3="4.31571"
                           zFract="0.19422637"/>
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                           xFract="0.00178318"
                           y3="-0.0393"
                           yFract="-0.0046564"
                           z3="8.6069"
                           zFract="0.38734923"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23473341"
                           y3="2.09261"
                           yFract="0.24793957"
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                           zFract="0.19333528"/>
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                           xFract="0.24904621"
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                           zFract="0.41304725"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.23917773"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.0996"
                           yFract="0.01180095"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00772038"
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                           y3="0.01089"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.76103673"
                           y3="2.18586"
                           yFract="0.25898815"
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                           zFract="0.1915036"/>
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                           xFract="0.75475118"
                           y3="2.28965"
                           yFract="0.27128555"
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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="0.00313626"
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                           yFract="0.75221327"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.26954"
                           xFract="0.26890284"
                           y3="4.13989"
                           yFract="0.49050829"
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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.91">
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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="0.24782583"
                           y3="2.18875"
                           yFract="0.25933057"
                           z3="10.14072"
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                           xFract="0.25475118"
                           y3="2.13645"
                           yFract="0.25313389"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <atom elementType="Ni"
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                           xFract="0.99457109"
                           y3="6.31917"
                           yFract="0.74871682"
                           z3="8.74065"
                           zFract="0.39336859"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99868957"
                           y3="2.11376"
                           yFract="0.2504455"
                           z3="4.29946"
                           zFract="0.19349505"/>
                     <atom elementType="Ni"
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                           x3="6.3165"
                           xFract="0.74840047"
                           y3="4.21747"
                           yFract="0.49970024"
                           z3="4.19021"
                           zFract="0.18857831"/>
                     <atom elementType="Ni"
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                           xFract="0.7543045"
                           y3="4.2735"
                           yFract="0.50633886"
                           z3="8.71416"
                           zFract="0.39217642"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11636"
                           xFract="0.25075355"
                           y3="0.00427"
                           yFract="0.00050592"
                           z3="4.24208"
                           zFract="0.19091269"/>
                     <atom elementType="Mg"
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                           x3="4.25182"
                           xFract="0.50377014"
                           y3="6.34258"
                           yFract="0.75149052"
                           z3="4.2568"
                           zFract="0.19157516"/>
                     <atom elementType="Mg"
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                           x3="-0.03498"
                           xFract="-0.00414455"
                           y3="2.17623"
                           yFract="0.25784716"
                           z3="8.51846"
                           zFract="0.38336904"/>
                     <atom elementType="Mg"
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                           x3="6.31017"
                           xFract="0.74765047"
                           y3="2.1669"
                           yFract="0.25674171"
                           z3="6.37676"
                           zFract="0.2869829"/>
                     <atom elementType="Mg"
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                           xFract="-0.00153199"
                           y3="-0.0390"
                           yFract="-0.00462085"
                           z3="6.44686"
                           zFract="0.29013771"/>
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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="0.51230924"
                           y3="2.15358"
                           yFract="0.25516351"
                           z3="8.64482"
                           zFract="0.38905581"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99601066"
                           y3="6.3287"
                           yFract="0.74984597"
                           z3="4.21549"
                           zFract="0.18971602"/>
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                           x3="2.1100"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50431517"
                           y3="8.42707"
                           yFract="0.99846801"
                           z3="6.45904"
                           zFract="0.29068587"/>
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                           y3="6.3515"
                           yFract="0.75254739"
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                           yFract="0.24898697"
                           z3="4.26067"
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                           y3="6.27361"
                           yFract="0.74331872"
                           z3="6.51669"
                           zFract="0.29328038"/>
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                           y3="4.39804"
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                           z3="8.91621"
                           zFract="0.40126958"/>
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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="0.74964455"
                           y3="8.41262"
                           yFract="0.99675592"
                           z3="4.27417"
                           zFract="0.19235689"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00472512"
                           y3="4.31623"
                           yFract="0.51140166"
                           z3="6.51425"
                           zFract="0.29317057"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.50492891"
                           y3="4.33503"
                           yFract="0.51362915"
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                           zFract="0.29721602"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25089692"
                           y3="4.23405"
                           yFract="0.50166469"
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                           zFract="0.1924532"/>
                     <atom elementType="Zn"
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                           xFract="0.26440995"
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                     <bond atomRefs2="a16 a60" order="S"/>
                     <bond atomRefs2="a16 a53" order="S"/>
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                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
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                     <bond atomRefs2="a19 a78" order="S"/>
                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a19 a58" order="S"/>
                     <bond atomRefs2="a19 a51" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.09229"
                           xFract="0.24790166"
                           y3="2.18856"
                           yFract="0.25930806"
                           z3="10.1405"
                           zFract="0.45636814"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.14959"
                           xFract="0.25469076"
                           y3="2.13661"
                           yFract="0.25315284"
                           z3="6.31048"
                           zFract="0.2840"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39123"
                           xFract="0.99422156"
                           y3="6.3178"
                           yFract="0.7485545"
                           z3="8.74304"
                           zFract="0.39347615"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42882"
                           xFract="0.99867536"
                           y3="2.11387"
                           yFract="0.25045853"
                           z3="4.30015"
                           zFract="0.1935261"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.31697"
                           xFract="0.74845616"
                           y3="4.21757"
                           yFract="0.49971209"
                           z3="4.19064"
                           zFract="0.18859766"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.37115"
                           xFract="0.75487559"
                           y3="4.27592"
                           yFract="0.50662559"
                           z3="8.71378"
                           zFract="0.39215932"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11601"
                           xFract="0.25071209"
                           y3="0.00385"
                           yFract="0.00045616"
                           z3="4.24231"
                           zFract="0.19092304"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25106"
                           xFract="0.50368009"
                           y3="6.34216"
                           yFract="0.75144076"
                           z3="4.25664"
                           zFract="0.19156796"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03498"
                           xFract="-0.00414455"
                           y3="2.17715"
                           yFract="0.25795616"
                           z3="8.51978"
                           zFract="0.38342844"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30987"
                           xFract="0.74761493"
                           y3="2.16663"
                           yFract="0.25670972"
                           z3="6.37778"
                           zFract="0.2870288"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01324"
                           xFract="-0.00156872"
                           y3="-0.03896"
                           yFract="-0.00461611"
                           z3="6.44784"
                           zFract="0.29018182"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.32448"
                           xFract="0.51237915"
                           y3="2.15412"
                           yFract="0.25522749"
                           z3="8.64556"
                           zFract="0.38908911"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.40676"
                           xFract="0.99606161"
                           y3="6.32878"
                           yFract="0.74985545"
                           z3="4.21675"
                           zFract="0.18977273"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25606"
                           xFract="0.50427251"
                           y3="8.42717"
                           yFract="0.99847986"
                           z3="6.45953"
                           zFract="0.29070792"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29204"
                           xFract="0.50853555"
                           y3="6.35203"
                           yFract="0.75261019"
                           z3="8.93573"
                           zFract="0.40214806"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22517"
                           xFract="0.50061256"
                           y3="2.1017"
                           yFract="0.24901659"
                           z3="4.26045"
                           zFract="0.19173942"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3764"
                           xFract="0.75549763"
                           y3="6.27498"
                           yFract="0.74348104"
                           z3="6.51377"
                           zFract="0.29314896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.19543"
                           xFract="0.26012204"
                           y3="4.39798"
                           yFract="0.52108768"
                           z3="8.91578"
                           zFract="0.40125023"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32689"
                           xFract="0.74963152"
                           y3="8.41269"
                           yFract="0.99676422"
                           z3="4.2745"
                           zFract="0.19237174"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.04053"
                           xFract="-0.00480213"
                           y3="4.31621"
                           yFract="0.51139929"
                           z3="6.51584"
                           zFract="0.29324212"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26116"
                           xFract="0.50487678"
                           y3="4.33614"
                           yFract="0.51376066"
                           z3="6.60543"
                           zFract="0.29727408"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11741"
                           xFract="0.25087796"
                           y3="4.23378"
                           yFract="0.5016327"
                           z3="4.27705"
                           zFract="0.1924865"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.23338"
                           xFract="0.26461848"
                           y3="8.23576"
                           yFract="0.97580095"
                           z3="8.51952"
                           zFract="0.38341674"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.09663"
                           xFract="0.24841588"
                           y3="6.24402"
                           yFract="0.7398128"
                           z3="6.44457"
                           zFract="0.29003465"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.27639"
                           xFract="0.7436481"
                           y3="8.39092"
                           yFract="0.99418483"
                           z3="8.58391"
                           zFract="0.38631458"/>
                     <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="0.04232"
                           xFract="0.00501422"
                           y3="2.15277"
                           yFract="0.25506754"
                           z3="6.48332"
                           zFract="0.29177858"/>
                     <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="2.1135"
                           xFract="0.25041469"
                           y3="0.06826"
                           yFract="0.00808768"
                           z3="6.46324"
                           zFract="0.29087489"/>
                     <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="-0.00123"
                           xFract="-0.00014573"
                           y3="0.0337"
                           yFract="0.00399289"
                           z3="4.31647"
                           zFract="0.19426058"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01315"
                           xFract="0.00155806"
                           y3="-0.04096"
                           yFract="-0.00485308"
                           z3="8.61037"
                           zFract="0.3875054"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23477844"
                           y3="2.09331"
                           yFract="0.24802251"
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                           xFract="0.24907464"
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                           yFract="0.28052488"
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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="0.49586137"
                           y3="2.01784"
                           yFract="0.23908057"
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                           zFract="0.29767507"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           yFract="0.01191232"
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                           y3="0.0000"
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                           xFract="0.49991943"
                           y3="0.0112"
                           yFract="0.00132701"
                           z3="9.02757"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.76106872"
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                           yFract="0.25919787"
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                           xFract="0.75479739"
                           y3="2.29147"
                           yFract="0.27150118"
                           z3="8.58118"
                           zFract="0.38619172"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00286848"
                           y3="6.34777"
                           yFract="0.75210545"
                           z3="6.23391"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.26947"
                           xFract="0.26889455"
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                           yFract="0.490641"
                           z3="6.33117"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.94">
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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="0.24792062"
                           y3="2.18816"
                           yFract="0.25926066"
                           z3="10.14215"
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                           y3="2.13668"
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                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.99414336"
                           y3="6.31757"
                           yFract="0.74852725"
                           z3="8.74379"
                           zFract="0.3935099"/>
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                           yFract="0.5000"
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                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.99867891"
                           y3="2.11403"
                           yFract="0.25047749"
                           z3="4.30035"
                           zFract="0.1935351"/>
                     <atom elementType="Ni"
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                           xFract="0.74847867"
                           y3="4.21769"
                           yFract="0.4997263"
                           z3="4.19091"
                           zFract="0.18860981"/>
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                           xFract="0.75502251"
                           y3="4.27668"
                           yFract="0.50671564"
                           z3="8.71358"
                           zFract="0.39215032"/>
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                           xFract="0.7500"
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                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11586"
                           xFract="0.25069431"
                           y3="0.00374"
                           yFract="0.00044313"
                           z3="4.2424"
                           zFract="0.19092709"/>
                     <atom elementType="Mg"
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                           xFract="0.5036481"
                           y3="6.34198"
                           yFract="0.75141943"
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                           zFract="0.19156256"/>
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                           xFract="-0.00413744"
                           y3="2.17739"
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                           z3="8.52024"
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                           y3="2.16665"
                           yFract="0.25671209"
                           z3="6.3782"
                           zFract="0.2870477"/>
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                           y3="-0.03893"
                           yFract="-0.00461256"
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                           xFract="0.0000"
                           y3="4.2200"
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                           z3="2.10979"
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                           xFract="0.512391"
                           y3="2.15433"
                           yFract="0.25525237"
                           z3="8.64586"
                           zFract="0.38910261"/>
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                           xFract="0.7500"
                           y3="2.1100"
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                           zFract="0.09495005"/>
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                           xFract="0.99607701"
                           y3="6.32866"
                           yFract="0.74984123"
                           z3="4.21697"
                           zFract="0.18978263"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="8.42721"
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                           y3="6.35219"
                           yFract="0.75262915"
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                           zFract="0.29311296"/>
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                           y3="4.39779"
                           yFract="0.52106517"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74962678"
                           y3="8.41268"
                           yFract="0.99676303"
                           z3="4.27456"
                           zFract="0.19237444"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.5113981"
                           z3="6.51636"
                           zFract="0.29326553"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.50485782"
                           y3="4.33649"
                           yFract="0.51380213"
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                           yFract="0.7500"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           yFract="0.50162559"
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                           y3="8.23568"
                           yFract="0.97579147"
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                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a66" order="S"/>
                     <bond atomRefs2="a18 a62" order="S"/>
                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a58" order="S"/>
                     <bond atomRefs2="a19 a61" order="S"/>
                     <bond atomRefs2="a19 a78" order="S"/>
                     <bond atomRefs2="a19 a51" order="S"/>
                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.09269"
                           xFract="0.24794905"
                           y3="2.18769"
                           yFract="0.25920498"
                           z3="10.14385"
                           zFract="0.4565189"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.14939"
                           xFract="0.25466706"
                           y3="2.13682"
                           yFract="0.25317773"
                           z3="6.31096"
                           zFract="0.2840216"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.3903"
                           xFract="0.99411137"
                           y3="6.31757"
                           yFract="0.74852725"
                           z3="8.7450"
                           zFract="0.39356436"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42892"
                           xFract="0.9986872"
                           y3="2.11434"
                           yFract="0.25051422"
                           z3="4.30065"
                           zFract="0.1935486"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.31741"
                           xFract="0.74850829"
                           y3="4.21785"
                           yFract="0.49974526"
                           z3="4.19142"
                           zFract="0.18863276"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.37338"
                           xFract="0.75513981"
                           y3="4.27768"
                           yFract="0.50683412"
                           z3="8.71326"
                           zFract="0.39213591"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1156"
                           xFract="0.25066351"
                           y3="0.0036"
                           yFract="0.00042654"
                           z3="4.24258"
                           zFract="0.19093519"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25036"
                           xFract="0.50359716"
                           y3="6.34167"
                           yFract="0.7513827"
                           z3="4.25629"
                           zFract="0.19155221"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.0348"
                           xFract="-0.00412322"
                           y3="2.17767"
                           yFract="0.25801777"
                           z3="8.52101"
                           zFract="0.3834838"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30984"
                           xFract="0.74761137"
                           y3="2.16681"
                           yFract="0.25673104"
                           z3="6.3790"
                           zFract="0.28708371"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01352"
                           xFract="-0.0016019"
                           y3="-0.0389"
                           yFract="-0.004609"
                           z3="6.44872"
                           zFract="0.29022142"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.32473"
                           xFract="0.51240877"
                           y3="2.1547"
                           yFract="0.25529621"
                           z3="8.64643"
                           zFract="0.38912826"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.40706"
                           xFract="0.99609716"
                           y3="6.32835"
                           yFract="0.7498045"
                           z3="4.21708"
                           zFract="0.18978758"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25584"
                           xFract="0.50424645"
                           y3="8.42731"
                           yFract="0.99849645"
                           z3="6.45998"
                           zFract="0.29072817"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29351"
                           xFract="0.50870972"
                           y3="6.35246"
                           yFract="0.75266114"
                           z3="8.93762"
                           zFract="0.40223312"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22483"
                           xFract="0.50057227"
                           y3="2.10187"
                           yFract="0.24903673"
                           z3="4.26042"
                           zFract="0.19173807"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.37569"
                           xFract="0.75541351"
                           y3="6.27607"
                           yFract="0.74361019"
                           z3="6.5118"
                           zFract="0.29306031"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.19567"
                           xFract="0.26015047"
                           y3="4.39744"
                           yFract="0.5210237"
                           z3="8.9157"
                           zFract="0.40124662"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32676"
                           xFract="0.74961611"
                           y3="8.41265"
                           yFract="0.99675948"
                           z3="4.27464"
                           zFract="0.19237804"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.0413"
                           xFract="-0.00489336"
                           y3="4.31618"
                           yFract="0.51139573"
                           z3="6.51716"
                           zFract="0.29330153"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26075"
                           xFract="0.5048282"
                           y3="4.33702"
                           yFract="0.51386493"
                           z3="6.60646"
                           zFract="0.29732043"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1173"
                           xFract="0.25086493"
                           y3="4.23363"
                           yFract="0.50161493"
                           z3="4.27758"
                           zFract="0.19251035"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.23477"
                           xFract="0.26478318"
                           y3="8.23554"
                           yFract="0.97577488"
                           z3="8.52009"
                           zFract="0.38344239"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.09577"
                           xFract="0.24831398"
                           y3="6.24399"
                           yFract="0.73980924"
                           z3="6.44498"
                           zFract="0.29005311"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.2778"
                           xFract="0.74381517"
                           y3="8.39002"
                           yFract="0.9940782"
                           z3="8.5843"
                           zFract="0.38633213"/>
                     <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="0.04206"
                           xFract="0.00498341"
                           y3="2.15262"
                           yFract="0.25504976"
                           z3="6.48466"
                           zFract="0.29183888"/>
                     <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="2.11264"
                           xFract="0.2503128"
                           y3="0.06726"
                           yFract="0.00796919"
                           z3="6.4647"
                           zFract="0.29094059"/>
                     <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="-0.0022"
                           xFract="-0.00026066"
                           y3="0.03364"
                           yFract="0.00398578"
                           z3="4.31738"
                           zFract="0.19430153"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01173"
                           xFract="0.00138981"
                           y3="-0.04142"
                           yFract="-0.00490758"
                           z3="8.61206"
                           zFract="0.38758146"/>
                     <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="1.98146"
                           xFract="0.23477014"
                           y3="2.0937"
                           yFract="0.24806872"
                           z3="4.29883"
                           zFract="0.1934667"/>
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                           xFract="0.24914573"
                           y3="2.36723"
                           yFract="0.28047749"
                           z3="9.1808"
                           zFract="0.41317732"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49580095"
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                           yFract="0.23902251"
                           z3="6.61635"
                           zFract="0.29776553"/>
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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="0.75094313"
                           y3="0.10149"
                           yFract="0.01202488"
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                           zFract="0.29455041"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.4993045"
                           y3="0.06538"
                           yFract="0.00774645"
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                           xFract="0.50015758"
                           y3="0.01182"
                           yFract="0.00140047"
                           z3="9.02899"
                           zFract="0.40634518"/>
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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="6.42318"
                           xFract="0.76104028"
                           y3="2.18824"
                           yFract="0.25927014"
                           z3="4.25723"
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                     <atom elementType="O"
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                           x3="6.37084"
                           xFract="0.75483886"
                           y3="2.2928"
                           yFract="0.27165877"
                           z3="8.58235"
                           zFract="0.38624437"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.0235"
                           xFract="0.00278436"
                           y3="6.34744"
                           yFract="0.75206635"
                           z3="6.23294"
                           zFract="0.28051035"/>
                     <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="2.26998"
                           xFract="0.26895498"
                           y3="4.14186"
                           yFract="0.49074171"
                           z3="6.33186"
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                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.35306"
                           xFract="0.98969905"
                           y3="4.1928"
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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.97">
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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="0.24798697"
                           y3="2.18727"
                           yFract="0.25915521"
                           z3="10.1447"
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                           y3="2.13701"
                           yFract="0.25320024"
                           z3="6.31169"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <atom elementType="Ni"
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                           x3="8.39121"
                           xFract="0.99421919"
                           y3="6.31819"
                           yFract="0.74860071"
                           z3="8.74668"
                           zFract="0.39363996"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.42908"
                           xFract="0.99870616"
                           y3="2.1149"
                           yFract="0.25058057"
                           z3="4.30105"
                           zFract="0.19356661"/>
                     <atom elementType="Ni"
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                           xFract="0.7485391"
                           y3="4.21805"
                           yFract="0.49976896"
                           z3="4.19225"
                           zFract="0.18867012"/>
                     <atom elementType="Ni"
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                           xFract="0.75511611"
                           y3="4.27874"
                           yFract="0.50695972"
                           z3="8.71281"
                           zFract="0.39211566"/>
                     <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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1152"
                           xFract="0.25061611"
                           y3="0.00348"
                           yFract="0.00041232"
                           z3="4.24289"
                           zFract="0.19094914"/>
                     <atom elementType="Mg"
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                           x3="4.24978"
                           xFract="0.50352844"
                           y3="6.34117"
                           yFract="0.75132346"
                           z3="4.25589"
                           zFract="0.1915342"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.0346"
                           xFract="-0.00409953"
                           y3="2.17791"
                           yFract="0.25804621"
                           z3="8.52216"
                           zFract="0.38353555"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30992"
                           xFract="0.74762085"
                           y3="2.16724"
                           yFract="0.25678199"
                           z3="6.3803"
                           zFract="0.28714221"/>
                     <atom elementType="Mg"
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                           xFract="-0.0016327"
                           y3="-0.03887"
                           yFract="-0.00460545"
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                           zFract="0.29025878"/>
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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="4.32492"
                           xFract="0.51243128"
                           y3="2.15529"
                           yFract="0.25536611"
                           z3="8.64739"
                           zFract="0.38917147"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99611967"
                           y3="6.3277"
                           yFract="0.74972749"
                           z3="4.21683"
                           zFract="0.18977633"/>
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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="0.5042263"
                           y3="8.42749"
                           yFract="0.99851777"
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                           zFract="0.29074752"/>
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                           xFract="0.50884123"
                           y3="6.35286"
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                           z3="8.93942"
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                           yFract="0.24904858"
                           z3="4.26053"
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                           xFract="0.75533412"
                           y3="6.27701"
                           yFract="0.74372156"
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                           zFract="0.2929937"/>
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                           y3="4.39685"
                           yFract="0.52095379"
                           z3="8.91576"
                           zFract="0.40124932"/>
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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="0.74959834"
                           y3="8.41257"
                           yFract="0.99675"
                           z3="4.27472"
                           zFract="0.19238164"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00498223"
                           y3="4.31615"
                           yFract="0.51139218"
                           z3="6.51825"
                           zFract="0.29335059"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5047891"
                           y3="4.33774"
                           yFract="0.51395024"
                           z3="6.60741"
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.23354"
                           yFract="0.50160427"
                           z3="4.27802"
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                           xFract="0.26492299"
                           y3="8.23536"
                           yFract="0.97575355"
                           z3="8.52085"
                           zFract="0.3834766"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a18 a62" order="S"/>
                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a58" order="S"/>
                     <bond atomRefs2="a19 a61" order="S"/>
                     <bond atomRefs2="a19 a78" order="S"/>
                     <bond atomRefs2="a19 a51" order="S"/>
                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.99">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.09391"
                           xFract="0.2480936"
                           y3="2.18652"
                           yFract="0.25906635"
                           z3="10.1450"
                           zFract="0.45657066"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.14949"
                           xFract="0.25467891"
                           y3="2.13746"
                           yFract="0.25325355"
                           z3="6.31392"
                           zFract="0.28415482"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39314"
                           xFract="0.99444787"
                           y3="6.31992"
                           yFract="0.74880569"
                           z3="8.75103"
                           zFract="0.39383573"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42902"
                           xFract="0.99869905"
                           y3="2.11605"
                           yFract="0.25071682"
                           z3="4.30224"
                           zFract="0.19362016"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.31784"
                           xFract="0.74855924"
                           y3="4.21821"
                           yFract="0.49978791"
                           z3="4.19406"
                           zFract="0.18875158"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.37261"
                           xFract="0.75504858"
                           y3="4.28119"
                           yFract="0.50725"
                           z3="8.71206"
                           zFract="0.39208191"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11417"
                           xFract="0.25049408"
                           y3="0.00324"
                           yFract="0.00038389"
                           z3="4.24385"
                           zFract="0.19099235"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24837"
                           xFract="0.50336137"
                           y3="6.33982"
                           yFract="0.75116351"
                           z3="4.25492"
                           zFract="0.19149055"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03415"
                           xFract="-0.00404621"
                           y3="2.17853"
                           yFract="0.25811967"
                           z3="8.52532"
                           zFract="0.38367777"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31003"
                           xFract="0.74763389"
                           y3="2.16843"
                           yFract="0.25692299"
                           z3="6.38375"
                           zFract="0.28729748"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01456"
                           xFract="-0.00172512"
                           y3="-0.03886"
                           yFract="-0.00460427"
                           z3="6.45172"
                           zFract="0.29035644"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.32582"
                           xFract="0.51253791"
                           y3="2.15674"
                           yFract="0.25553791"
                           z3="8.65035"
                           zFract="0.38930468"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.4076"
                           xFract="0.99616114"
                           y3="6.32604"
                           yFract="0.74953081"
                           z3="4.21612"
                           zFract="0.18974437"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25523"
                           xFract="0.50417417"
                           y3="8.42798"
                           yFract="0.99857583"
                           z3="6.46167"
                           zFract="0.29080423"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29755"
                           xFract="0.50918839"
                           y3="6.35415"
                           yFract="0.75286137"
                           z3="8.94441"
                           zFract="0.4025387"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22402"
                           xFract="0.5004763"
                           y3="2.10212"
                           yFract="0.24906635"
                           z3="4.26096"
                           zFract="0.19176238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.37334"
                           xFract="0.75513507"
                           y3="6.27959"
                           yFract="0.74402725"
                           z3="6.50654"
                           zFract="0.29282358"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.19688"
                           xFract="0.26029384"
                           y3="4.39572"
                           yFract="0.52081991"
                           z3="8.91604"
                           zFract="0.40126193"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32623"
                           xFract="0.74955332"
                           y3="8.41247"
                           yFract="0.99673815"
                           z3="4.27505"
                           zFract="0.19239649"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.04409"
                           xFract="-0.00522393"
                           y3="4.31627"
                           yFract="0.5114064"
                           z3="6.52126"
                           zFract="0.29348605"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25983"
                           xFract="0.50471919"
                           y3="4.3397"
                           yFract="0.51418246"
                           z3="6.60992"
                           zFract="0.29747615"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11707"
                           xFract="0.25083768"
                           y3="4.23341"
                           yFract="0.50158886"
                           z3="4.27921"
                           zFract="0.19258371"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.23952"
                           xFract="0.26534597"
                           y3="8.23487"
                           yFract="0.9756955"
                           z3="8.52299"
                           zFract="0.38357291"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.09359"
                           xFract="0.24805569"
                           y3="6.24358"
                           yFract="0.73976066"
                           z3="6.44728"
                           zFract="0.29015662"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28265"
                           xFract="0.74438981"
                           y3="8.38858"
                           yFract="0.99390758"
                           z3="8.58559"
                           zFract="0.38639019"/>
                     <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="0.04052"
                           xFract="0.00480095"
                           y3="2.15186"
                           yFract="0.25495972"
                           z3="6.48856"
                           zFract="0.2920144"/>
                     <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="2.11132"
                           xFract="0.2501564"
                           y3="0.06464"
                           yFract="0.00765877"
                           z3="6.4695"
                           zFract="0.29115662"/>
                     <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="-0.00563"
                           xFract="-0.00066706"
                           y3="0.03464"
                           yFract="0.00410427"
                           z3="4.32085"
                           zFract="0.1944577"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00707"
                           xFract="0.00083768"
                           y3="-0.04212"
                           yFract="-0.00499052"
                           z3="8.61648"
                           zFract="0.38778038"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23470024"
                           y3="2.09399"
                           yFract="0.24810308"
                           z3="4.30211"
                           zFract="0.19361431"/>
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                           xFract="0.24940521"
                           y3="2.36548"
                           yFract="0.28027014"
                           z3="9.18498"
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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="0.49555924"
                           y3="2.01582"
                           yFract="0.23884123"
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                           zFract="0.29800405"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.1046"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49957346"
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                           yFract="0.00759005"
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                           xFract="0.50091706"
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                           yFract="0.00164455"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.76087796"
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                           yFract="0.2594455"
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                           xFract="0.75506635"
                           y3="2.2980"
                           yFract="0.27227488"
                           z3="8.58716"
                           zFract="0.38646085"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="0.02189"
                           xFract="0.0025936"
                           y3="6.34694"
                           yFract="0.75200711"
                           z3="6.23199"
                           zFract="0.2804676"/>
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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="2.27209"
                           xFract="0.26920498"
                           y3="4.14423"
                           yFract="0.49102251"
                           z3="6.33421"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.98994431"
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                           yFract="0.49653673"
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                           zFract="0.18861161"/>
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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>
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               <molecule id="calculation.position.100">
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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="0.24808768"
                           y3="2.1865"
                           yFract="0.25906398"
                           z3="10.14526"
                           zFract="0.45658236"/>
                     <atom elementType="Ni"
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                           xFract="0.25467536"
                           y3="2.13745"
                           yFract="0.25325237"
                           z3="6.31378"
                           zFract="0.28414851"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="8.39312"
                           xFract="0.9944455"
                           y3="6.31983"
                           yFract="0.74879502"
                           z3="8.75085"
                           zFract="0.39382763"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="8.42909"
                           xFract="0.99870735"
                           y3="2.11604"
                           yFract="0.25071564"
                           z3="4.30217"
                           zFract="0.19361701"/>
                     <atom elementType="Ni"
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                           x3="6.31791"
                           xFract="0.74856754"
                           y3="4.21826"
                           yFract="0.49979384"
                           z3="4.19404"
                           zFract="0.18875068"/>
                     <atom elementType="Ni"
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                           x3="6.37264"
                           xFract="0.75505213"
                           y3="4.28113"
                           yFract="0.50724289"
                           z3="8.71203"
                           zFract="0.39208056"/>
                     <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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11421"
                           xFract="0.25049882"
                           y3="0.00324"
                           yFract="0.00038389"
                           z3="4.24379"
                           zFract="0.19098965"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24842"
                           xFract="0.5033673"
                           y3="6.33988"
                           yFract="0.75117062"
                           z3="4.25496"
                           zFract="0.19149235"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03416"
                           xFract="-0.00404739"
                           y3="2.17851"
                           yFract="0.2581173"
                           z3="8.52516"
                           zFract="0.38367057"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31004"
                           xFract="0.74763507"
                           y3="2.16837"
                           yFract="0.25691588"
                           z3="6.38359"
                           zFract="0.28729028"/>
                     <atom elementType="Mg"
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                           xFract="-0.00171919"
                           y3="-0.03884"
                           yFract="-0.0046019"
                           z3="6.45163"
                           zFract="0.29035239"/>
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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="0.51252725"
                           y3="2.15669"
                           yFract="0.25553199"
                           z3="8.65016"
                           zFract="0.38929613"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99616114"
                           y3="6.3261"
                           yFract="0.74953791"
                           z3="4.21616"
                           zFract="0.18974617"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50417654"
                           y3="8.42796"
                           yFract="0.99857346"
                           z3="6.4616"
                           zFract="0.29080108"/>
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                           xFract="0.5091718"
                           y3="6.35406"
                           yFract="0.75285071"
                           z3="8.94415"
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                           y3="2.10214"
                           yFract="0.24906872"
                           z3="4.26092"
                           zFract="0.19176058"/>
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                           xFract="0.75514218"
                           y3="6.27946"
                           yFract="0.74401185"
                           z3="6.5067"
                           zFract="0.29283078"/>
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                           xFract="0.2602891"
                           y3="4.39571"
                           yFract="0.52081872"
                           z3="8.91601"
                           zFract="0.40126058"/>
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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="0.7495545"
                           y3="8.41246"
                           yFract="0.99673697"
                           z3="4.27502"
                           zFract="0.19239514"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00521327"
                           y3="4.31624"
                           yFract="0.51140284"
                           z3="6.52111"
                           zFract="0.2934793"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50471682"
                           y3="4.33961"
                           yFract="0.5141718"
                           z3="6.60981"
                           zFract="0.2974712"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.50158768"
                           z3="4.27915"
                           zFract="0.19258101"/>
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                           xFract="0.26531991"
                           y3="8.23489"
                           yFract="0.97569787"
                           z3="8.52288"
                           zFract="0.38356796"/>
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                           xFract="0.5000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
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                     <bond atomRefs2="a19 a61" order="S"/>
                     <bond atomRefs2="a19 a78" order="S"/>
                     <bond atomRefs2="a19 a51" order="S"/>
                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.102">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.09463"
                           xFract="0.24817891"
                           y3="2.18572"
                           yFract="0.25897156"
                           z3="10.14717"
                           zFract="0.45666832"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.15004"
                           xFract="0.25474408"
                           y3="2.13749"
                           yFract="0.25325711"
                           z3="6.31684"
                           zFract="0.28428623"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.39197"
                           xFract="0.99430924"
                           y3="6.32106"
                           yFract="0.74894076"
                           z3="8.75291"
                           zFract="0.39392034"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.42683"
                           xFract="0.99843957"
                           y3="2.11523"
                           yFract="0.25061967"
                           z3="4.30372"
                           zFract="0.19368677"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.31551"
                           xFract="0.74828318"
                           y3="4.2166"
                           yFract="0.49959716"
                           z3="4.1933"
                           zFract="0.18871737"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.37301"
                           xFract="0.75509597"
                           y3="4.2814"
                           yFract="0.50727488"
                           z3="8.71397"
                           zFract="0.39216787"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11381"
                           xFract="0.25045142"
                           y3="0.00356"
                           yFract="0.0004218"
                           z3="4.24509"
                           zFract="0.19104815"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2482"
                           xFract="0.50334123"
                           y3="6.33894"
                           yFract="0.75105924"
                           z3="4.25483"
                           zFract="0.1914865"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.03414"
                           xFract="-0.00404502"
                           y3="2.17894"
                           yFract="0.25816825"
                           z3="8.52784"
                           zFract="0.38379118"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30952"
                           xFract="0.74757346"
                           y3="2.1695"
                           yFract="0.25704976"
                           z3="6.3859"
                           zFract="0.28739424"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01539"
                           xFract="-0.00182346"
                           y3="-0.03928"
                           yFract="-0.00465403"
                           z3="6.45305"
                           zFract="0.29041629"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.32832"
                           xFract="0.51283412"
                           y3="2.15699"
                           yFract="0.25556754"
                           z3="8.65426"
                           zFract="0.38948065"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.4071"
                           xFract="0.9961019"
                           y3="6.32533"
                           yFract="0.74944668"
                           z3="4.21578"
                           zFract="0.18972907"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25496"
                           xFract="0.50414218"
                           y3="8.42826"
                           yFract="0.998609"
                           z3="6.46304"
                           zFract="0.29086589"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29933"
                           xFract="0.50939929"
                           y3="6.35618"
                           yFract="0.7531019"
                           z3="8.94866"
                           zFract="0.40272997"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22459"
                           xFract="0.50054384"
                           y3="2.1015"
                           yFract="0.24899289"
                           z3="4.26201"
                           zFract="0.19180963"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.37281"
                           xFract="0.75507227"
                           y3="6.2816"
                           yFract="0.7442654"
                           z3="6.50489"
                           zFract="0.29274932"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.19757"
                           xFract="0.26037559"
                           y3="4.39676"
                           yFract="0.52094313"
                           z3="8.91691"
                           zFract="0.40130108"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32597"
                           xFract="0.74952251"
                           y3="8.41295"
                           yFract="0.99679502"
                           z3="4.27581"
                           zFract="0.19243069"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.04548"
                           xFract="-0.00538863"
                           y3="4.31729"
                           yFract="0.51152725"
                           z3="6.52374"
                           zFract="0.29359766"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26092"
                           xFract="0.50484834"
                           y3="4.34122"
                           yFract="0.51436256"
                           z3="6.61172"
                           zFract="0.29755716"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11735"
                           xFract="0.25087085"
                           y3="4.23368"
                           yFract="0.50162085"
                           z3="4.28022"
                           zFract="0.19262916"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.24388"
                           xFract="0.26586256"
                           y3="8.23449"
                           yFract="0.97565047"
                           z3="8.52495"
                           zFract="0.38366112"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.09317"
                           xFract="0.24800592"
                           y3="6.24381"
                           yFract="0.73978791"
                           z3="6.44899"
                           zFract="0.29023357"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28352"
                           xFract="0.74449289"
                           y3="8.38934"
                           yFract="0.99399763"
                           z3="8.58708"
                           zFract="0.38645725"/>
                     <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="0.04107"
                           xFract="0.00486611"
                           y3="2.15274"
                           yFract="0.25506398"
                           z3="6.4906"
                           zFract="0.29210621"/>
                     <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="2.11183"
                           xFract="0.25021682"
                           y3="0.0654"
                           yFract="0.00774882"
                           z3="6.47128"
                           zFract="0.29123672"/>
                     <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="-0.00606"
                           xFract="-0.00071801"
                           y3="0.03657"
                           yFract="0.00433294"
                           z3="4.32171"
                           zFract="0.1944964"/>
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                           id="a48"
                           x3="0.00657"
                           xFract="0.00077844"
                           y3="-0.04175"
                           yFract="-0.00494668"
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                           zFract="0.38784743"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23476777"
                           y3="2.0920"
                           yFract="0.2478673"
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                           xFract="0.5000"
                           y3="2.1100"
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                           xFract="0.49538981"
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                           yFract="0.23884597"
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                           y3="0.0000"
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                           yFract="0.0000"
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                           xFract="0.76086967"
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                           yFract="0.25958175"
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                           xFract="0.75508649"
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                           yFract="0.27257227"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           yFract="0.75193602"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.2692654"
                           y3="4.14388"
                           yFract="0.49098104"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                     <atom elementType="O"
                           id="a69"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.12673"
                           xFract="0.25198223"
                           y3="6.34821"
                           yFract="0.75215758"
                           z3="4.26819"
                           zFract="0.19208776"/>
                     <atom elementType="O"
                           id="a71"
                           x3="1.84524"
                           xFract="0.21863033"
                           y3="6.26552"
                           yFract="0.74236019"
                           z3="8.64537"
                           zFract="0.38908056"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a73"
                           x3="4.20423"
                           xFract="0.49813152"
                           y3="6.43764"
                           yFract="0.76275355"
                           z3="6.32237"
                           zFract="0.2845351"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a75"
                           x3="6.2255"
                           xFract="0.73761848"
                           y3="4.19607"
                           yFract="0.49716469"
                           z3="6.14257"
                           zFract="0.27644329"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.32319"
                           xFract="0.5122263"
                           y3="4.14806"
                           yFract="0.4914763"
                           z3="4.1483"
                           zFract="0.18669217"/>
                     <atom elementType="O"
                           id="a78"
                           x3="4.44475"
                           xFract="0.52662915"
                           y3="4.31857"
                           yFract="0.51167891"
                           z3="8.74254"
                           zFract="0.39345365"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.3124"
                           xFract="0.74791469"
                           y3="6.24373"
                           yFract="0.73977844"
                           z3="4.17699"
                           zFract="0.18798335"/>
                     <atom elementType="O"
                           id="a81"
                           x3="6.5270"
                           xFract="0.77334123"
                           y3="6.23127"
                           yFract="0.73830213"
                           z3="8.66577"
                           zFract="0.38999865"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a51" order="S"/>
                     <bond atomRefs2="a2 a50" order="S"/>
                     <bond atomRefs2="a2 a43" order="S"/>
                     <bond atomRefs2="a2 a53" order="S"/>
                     <bond atomRefs2="a2 a45" order="S"/>
                     <bond atomRefs2="a2 a65" order="S"/>
                     <bond atomRefs2="a3 a42" order="S"/>
                     <bond atomRefs2="a3 a46" order="S"/>
                     <bond atomRefs2="a3 a44" order="S"/>
                     <bond atomRefs2="a4 a81" order="S"/>
                     <bond atomRefs2="a4 a68" order="S"/>
                     <bond atomRefs2="a5 a69" order="S"/>
                     <bond atomRefs2="a5 a64" order="S"/>
                     <bond atomRefs2="a5 a66" order="S"/>
                     <bond atomRefs2="a5 a49" order="S"/>
                     <bond atomRefs2="a5 a76" order="S"/>
                     <bond atomRefs2="a6 a49" order="S"/>
                     <bond atomRefs2="a6 a42" order="S"/>
                     <bond atomRefs2="a6 a46" order="S"/>
                     <bond atomRefs2="a6 a66" order="S"/>
                     <bond atomRefs2="a7 a60" order="S"/>
                     <bond atomRefs2="a7 a67" order="S"/>
                     <bond atomRefs2="a8 a60" order="S"/>
                     <bond atomRefs2="a8 a75" order="S"/>
                     <bond atomRefs2="a8 a77" order="S"/>
                     <bond atomRefs2="a8 a67" order="S"/>
                     <bond atomRefs2="a8 a80" order="S"/>
                     <bond atomRefs2="a8 a74" order="S"/>
                     <bond atomRefs2="a9 a81" order="S"/>
                     <bond atomRefs2="a9 a68" order="S"/>
                     <bond atomRefs2="a9 a78" order="S"/>
                     <bond atomRefs2="a9 a61" order="S"/>
                     <bond atomRefs2="a10 a79" order="S"/>
                     <bond atomRefs2="a10 a74" order="S"/>
                     <bond atomRefs2="a10 a59" order="S"/>
                     <bond atomRefs2="a10 a76" order="S"/>
                     <bond atomRefs2="a11 a72" order="S"/>
                     <bond atomRefs2="a11 a74" order="S"/>
                     <bond atomRefs2="a11 a52" order="S"/>
                     <bond atomRefs2="a11 a77" order="S"/>
                     <bond atomRefs2="a11 a76" order="S"/>
                     <bond atomRefs2="a11 a64" order="S"/>
                     <bond atomRefs2="a12 a79" order="S"/>
                     <bond atomRefs2="a12 a21" order="S"/>
                     <bond atomRefs2="a12 a74" order="S"/>
                     <bond atomRefs2="a12 a72" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a80" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a57" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a72" order="S"/>
                     <bond atomRefs2="a14 a80" order="S"/>
                     <bond atomRefs2="a14 a77" order="S"/>
                     <bond atomRefs2="a14 a70" order="S"/>
                     <bond atomRefs2="a14 a73" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a60" order="S"/>
                     <bond atomRefs2="a16 a55" order="S"/>
                     <bond atomRefs2="a16 a61" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a75" order="S"/>
                     <bond atomRefs2="a16 a53" order="S"/>
                     <bond atomRefs2="a17 a43" order="S"/>
                     <bond atomRefs2="a17 a47" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a66" order="S"/>
                     <bond atomRefs2="a18 a62" order="S"/>
                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a58" order="S"/>
                     <bond atomRefs2="a19 a61" order="S"/>
                     <bond atomRefs2="a19 a78" order="S"/>
                     <bond atomRefs2="a19 a51" order="S"/>
                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">0.001 0.005 0.000 -0.003 0.015 0.013 0.005 0.000 0.002 0.011 0.001 -0.000 -0.000 -0.001 0.002 0.001 -0.000 0.003 -0.000 -0.000 0.001 0.006 -0.000 0.001 0.004 -0.002 0.001 0.004 -0.004 0.004 -0.003 -0.000 0.000 -0.001 0.006 -0.003 -0.001 -0.000 0.009 0.004 -0.001 0.015 0.011 0.005 0.001 0.004 0.010 0.000 0.002 0.008 0.001 0.003 0.001 0.005 -0.002 -0.002 -0.000 0.000 0.004 0.001 0.000 0.005 0.006 0.010 0.004 0.009 0.003 0.005 -0.001 0.000 0.001 0.004 -0.001 0.007 -0.001 0.010 -0.001 -0.000 0.001 -0.001 0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">-0.000 0.014 -0.000 -0.001 0.012 0.006 0.000 0.006 -0.001 0.011 -0.001 -0.000 0.001 -0.002 0.002 0.002 -0.000 0.005 -0.000 -0.000 0.002 0.006 0.002 0.001 0.001 0.001 0.000 0.003 -0.003 -0.002 0.000 0.001 -0.003 -0.001 0.004 -0.001 0.000 -0.005 0.013 0.008 0.001 0.163 0.138 0.073 -0.002 0.042 0.134 0.003 -0.026 0.112 0.001 -0.079 -0.026 0.075 -0.031 -0.062 -0.014 -0.006 0.011 0.019 0.005 0.055 0.103 0.149 0.048 0.067 0.060 0.134 -0.054 0.016 0.014 0.045 -0.032 0.109 0.035 0.078 -0.011 -0.013 -0.021 0.038 0.128</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.447 1.500 0.523 1.286 1.152 1.272 -0.723 0.408 1.326 1.476 -0.000 0.000 -0.001 0.001 0.001 -0.000 0.002 -0.000 -0.000 0.001 -0.344 -0.512 -0.067 -0.439 0.473 -0.040 -0.347 0.335 -0.392 0.428 0.008 -0.009 0.003 -0.004 0.005 0.001 -0.013 0.014 0.013 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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.001 1.466 1.500 0.519 1.313 1.171 1.278 -0.717 0.409 1.348 1.477 -0.000 0.001 -0.003 0.004 0.005 -0.000 0.011 -0.001 -0.001 0.004 -0.332 -0.510 -0.065 -0.433 0.472 -0.039 -0.340 0.327 -0.391 0.424 0.009 -0.012 0.001 0.005 0.001 0.001 -0.018 0.036 0.025 0.000 0.178 0.149 0.078 -0.000 0.045 0.144 0.004 -0.023 0.119 0.002 -0.076 -0.025 0.080 -0.033 -0.064 -0.014 -0.006 0.015 0.019 0.005 0.060 0.109 0.160 0.052 0.075 0.063 0.139 -0.055 0.017 0.016 0.049 -0.033 0.116 0.034 0.088 -0.012 -0.014 -0.019 0.037 0.132</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.212</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.557</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">8.785</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">10.554</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.44585538</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.44442929</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.44514233</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3736</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2813220E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="2.09463"
                        xFract="0.24817891"
                        y3="2.18572"
                        yFract="0.25897156"
                        z3="10.14717"
                        zFract="0.45666832"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.15004"
                        xFract="0.25474408"
                        y3="2.13749"
                        yFract="0.25325711"
                        z3="6.31684"
                        zFract="0.28428623"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="8.39197"
                        xFract="0.99430924"
                        y3="6.32106"
                        yFract="0.74894076"
                        z3="8.75291"
                        zFract="0.39392034"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="8.42683"
                        xFract="0.99843957"
                        y3="2.11523"
                        yFract="0.25061967"
                        z3="4.30372"
                        zFract="0.19368677"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="6.31551"
                        xFract="0.74828318"
                        y3="4.2166"
                        yFract="0.49959716"
                        z3="4.1933"
                        zFract="0.18871737"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.37301"
                        xFract="0.75509597"
                        y3="4.2814"
                        yFract="0.50727488"
                        z3="8.71397"
                        zFract="0.39216787"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.11381"
                        xFract="0.25045142"
                        y3="0.00356"
                        yFract="0.0004218"
                        z3="4.24509"
                        zFract="0.19104815"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.2482"
                        xFract="0.50334123"
                        y3="6.33894"
                        yFract="0.75105924"
                        z3="4.25483"
                        zFract="0.1914865"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="-0.03414"
                        xFract="-0.00404502"
                        y3="2.17894"
                        yFract="0.25816825"
                        z3="8.52784"
                        zFract="0.38379118"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="6.30952"
                        xFract="0.74757346"
                        y3="2.1695"
                        yFract="0.25704976"
                        z3="6.3859"
                        zFract="0.28739424"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="-0.01539"
                        xFract="-0.00182346"
                        y3="-0.03928"
                        yFract="-0.00465403"
                        z3="6.45305"
                        zFract="0.29041629"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="4.32832"
                        xFract="0.51283412"
                        y3="2.15699"
                        yFract="0.25556754"
                        z3="8.65426"
                        zFract="0.38948065"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="8.4071"
                        xFract="0.9961019"
                        y3="6.32533"
                        yFract="0.74944668"
                        z3="4.21578"
                        zFract="0.18972907"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
