<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-03T17:16:08.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06332815"
                        xFract="0.06945715"
                        y3="0.60018548"
                        yFract="0.06690852"
                        z3="5.36425428"
                        zFract="0.24885177"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36166057"
                        xFract="0.06949769"
                        y3="2.8594983"
                        yFract="0.31877612"
                        z3="5.52340593"
                        zFract="0.24883605"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65026072"
                        xFract="0.31899043"
                        y3="0.60975395"
                        yFract="0.06797521"
                        z3="5.5457266"
                        zFract="0.24992751"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93326357"
                        xFract="0.31808213"
                        y3="2.85946879"
                        yFract="0.31877283"
                        z3="5.67389551"
                        zFract="0.24851123"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.19833062"
                        xFract="0.13998789"
                        y3="1.30580331"
                        yFract="0.14557061"
                        z3="7.51958844"
                        zFract="0.34602137"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.48446541"
                        xFract="0.14071964"
                        y3="3.53143611"
                        yFract="0.39368357"
                        z3="7.73088104"
                        zFract="0.34855552"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80841291"
                        xFract="0.39382211"
                        y3="1.27821812"
                        yFract="0.14249542"
                        z3="7.72536209"
                        zFract="0.34823816"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12465646"
                        xFract="0.3959986"
                        y3="3.53024531"
                        yFract="0.39355082"
                        z3="7.89402358"
                        zFract="0.34863131"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="3.62554104"
                        xFract="0.0675919"
                        y3="5.09388902"
                        yFract="0.56786541"
                        z3="5.69602951"
                        zFract="0.24959656"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="6.22293278"
                        xFract="0.56767556"
                        y3="0.60977216"
                        yFract="0.06797724"
                        z3="5.70306108"
                        zFract="0.24992226"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.92224785"
                        xFract="0.06760869"
                        y3="7.35079978"
                        yFract="0.81946523"
                        z3="5.8556984"
                        zFract="0.24961393"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.50498375"
                        xFract="0.56668794"
                        y3="2.85925844"
                        yFract="0.31874938"
                        z3="5.8380513"
                        zFract="0.24883073"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.22842767"
                        xFract="0.31920106"
                        y3="5.09384686"
                        yFract="0.56786071"
                        z3="5.85589453"
                        zFract="0.24962354"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="8.8123273"
                        xFract="0.81849953"
                        y3="0.60038355"
                        yFract="0.0669306"
                        z3="5.83803423"
                        zFract="0.24883014"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.50746814"
                        xFract="0.31806917"
                        y3="7.34069068"
                        yFract="0.81833827"
                        z3="5.98996427"
                        zFract="0.24850171"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.10811589"
                        xFract="0.8183891"
                        y3="2.85798691"
                        yFract="0.31860763"
                        z3="5.9661872"
                        zFract="0.24736304"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="4.8025024"
                        xFract="0.14347043"
                        y3="5.77624324"
                        yFract="0.64393408"
                        z3="7.82006181"
                        zFract="0.34520807"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.42624625"
                        xFract="0.64526438"
                        y3="1.30719944"
                        yFract="0.14572625"
                        z3="7.83934763"
                        zFract="0.34601034"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="6.07321683"
                        xFract="0.14060431"
                        y3="8.03982356"
                        yFract="0.89627742"
                        z3="8.04970156"
                        zFract="0.3485884"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="8.70462202"
                        xFract="0.64579773"
                        y3="3.52289868"
                        yFract="0.39273182"
                        z3="8.00294482"
                        zFract="0.34633465"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39856909"
                        xFract="0.39588579"
                        y3="5.74981144"
                        yFract="0.64098747"
                        z3="8.0498084"
                        zFract="0.34859369"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="9.98451939"
                        xFract="0.89231716"
                        y3="1.3115483"
                        yFract="0.14621106"
                        z3="8.00316477"
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                  <atom elementType="Cu"
                        id="a47"
                        x3="8.68140416"
                        xFract="0.39372335"
                        y3="8.02181868"
                        yFract="0.89427024"
                        z3="8.20105825"
                        zFract="0.34822892"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.25475225"
                        xFract="0.89228118"
                        y3="3.5233254"
                        yFract="0.39277939"
                        z3="8.15823257"
                        zFract="0.34629726"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.7979541"
                        xFract="0.56666687"
                        y3="5.1103468"
                        yFract="0.56970012"
                        z3="5.99718051"
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                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09443681"
                        xFract="0.56768542"
                        y3="7.34882786"
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                        z3="6.17827935"
                        zFract="0.24990237"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.40338587"
                        xFract="0.81846632"
                        y3="5.11130832"
                        yFract="0.56980731"
                        z3="6.15641795"
                        zFract="0.24883153"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68430357"
                        xFract="0.81846573"
                        y3="7.34104752"
                        yFract="0.81837805"
                        z3="6.30686133"
                        zFract="0.24850486"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97377313"
                        xFract="0.6450811"
                        y3="5.74504986"
                        yFract="0.64045665"
                        z3="8.15237132"
                        zFract="0.34600666"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.24939047"
                        xFract="0.64191145"
                        y3="8.02263075"
                        yFract="0.89436077"
                        z3="8.35753535"
                        zFract="0.34819544"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.54486517"
                        xFract="0.89325929"
                        y3="5.75144663"
                        yFract="0.64116976"
                        z3="8.36383424"
                        zFract="0.34854745"/>
                  <atom elementType="Cu"
                        id="a64"
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                        y3="8.04129666"
                        yFract="0.89644164"
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a8" order="S"/>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE I 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu I H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 126.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 3 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06333"
                           xFract="0.06945708"
                           y3="0.60019"
                           yFract="0.06690902"
                           z3="5.36425"
                           zFract="0.24885156"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36166"
                           xFract="0.06949754"
                           y3="2.8595"
                           yFract="0.31877631"
                           z3="5.52341"
                           zFract="0.24883624"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65026"
                           xFract="0.31899058"
                           y3="0.60975"
                           yFract="0.06797477"
                           z3="5.54573"
                           zFract="0.24992768"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93326"
                           xFract="0.31808172"
                           y3="2.85947"
                           yFract="0.31877296"
                           z3="5.6739"
                           zFract="0.24851145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19833"
                           xFract="0.13998801"
                           y3="1.3058"
                           yFract="0.14557024"
                           z3="7.51959"
                           zFract="0.34602145"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48447"
                           xFract="0.14071987"
                           y3="3.53144"
                           yFract="0.393684"
                           z3="7.73088"
                           zFract="0.34855545"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80841"
                           xFract="0.39382172"
                           y3="1.27822"
                           yFract="0.14249563"
                           z3="7.72536"
                           zFract="0.34823807"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12466"
                           xFract="0.39599868"
                           y3="3.53025"
                           yFract="0.39355134"
                           z3="7.89402"
                           zFract="0.34863112"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62554"
                           xFract="0.06759175"
                           y3="5.09389"
                           yFract="0.56786552"
                           z3="5.69603"
                           zFract="0.24959658"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22293"
                           xFract="0.56767541"
                           y3="0.60977"
                           yFract="0.067977"
                           z3="5.70306"
                           zFract="0.24992222"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92225"
                           xFract="0.06760889"
                           y3="7.3508"
                           yFract="0.81946525"
                           z3="5.8557"
                           zFract="0.249614"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50498"
                           xFract="0.56668749"
                           y3="2.85926"
                           yFract="0.31874955"
                           z3="5.83805"
                           zFract="0.24883068"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22843"
                           xFract="0.31920111"
                           y3="5.09385"
                           yFract="0.56786106"
                           z3="5.85589"
                           zFract="0.24962331"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81233"
                           xFract="0.81849999"
                           y3="0.60038"
                           yFract="0.0669302"
                           z3="5.83803"
                           zFract="0.24882994"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50747"
                           xFract="0.31806939"
                           y3="7.34069"
                           yFract="0.81833819"
                           z3="5.98996"
                           zFract="0.2485015"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10812"
                           xFract="0.81838933"
                           y3="2.85799"
                           yFract="0.31860797"
                           z3="5.96619"
                           zFract="0.24736316"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.8025"
                           xFract="0.14347038"
                           y3="5.77624"
                           yFract="0.64393372"
                           z3="7.82006"
                           zFract="0.345208"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42625"
                           xFract="0.64526471"
                           y3="1.3072"
                           yFract="0.14572631"
                           z3="7.83935"
                           zFract="0.34601044"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07322"
                           xFract="0.14060481"
                           y3="8.03982"
                           yFract="0.89627702"
                           z3="8.0497"
                           zFract="0.34858832"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70462"
                           xFract="0.64579746"
                           y3="3.5229"
                           yFract="0.39273197"
                           z3="8.00294"
                           zFract="0.34633443"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39857"
                           xFract="0.39588596"
                           y3="5.74981"
                           yFract="0.64098731"
                           z3="8.04981"
                           zFract="0.34859377"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98452"
                           xFract="0.89231712"
                           y3="1.31155"
                           yFract="0.14621125"
                           z3="8.00316"
                           zFract="0.34634483"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.6814"
                           xFract="0.39372287"
                           y3="8.02182"
                           yFract="0.89427039"
                           z3="8.20106"
                           zFract="0.34822901"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25475"
                           xFract="0.89228071"
                           y3="3.52333"
                           yFract="0.3927799"
                           z3="8.15823"
                           zFract="0.34629714"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79795"
                           xFract="0.5666663"
                           y3="5.11035"
                           yFract="0.56970048"
                           z3="5.99718"
                           zFract="0.24884314"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09444"
                           xFract="0.56768561"
                           y3="7.34883"
                           yFract="0.81924564"
                           z3="6.17828"
                           zFract="0.24990239"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40339"
                           xFract="0.81846663"
                           y3="5.11131"
                           yFract="0.5698075"
                           z3="6.15642"
                           zFract="0.24883161"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6843"
                           xFract="0.81846525"
                           y3="7.34105"
                           yFract="0.81837833"
                           z3="6.30686"
                           zFract="0.2485048"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97377"
                           xFract="0.64508079"
                           y3="5.74505"
                           yFract="0.64045667"
                           z3="8.15237"
                           zFract="0.34600661"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24939"
                           xFract="0.64191145"
                           y3="8.02263"
                           yFract="0.89436069"
                           z3="8.35754"
                           zFract="0.34819566"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54487"
                           xFract="0.89325957"
                           y3="5.75145"
                           yFract="0.64117014"
                           z3="8.36383"
                           zFract="0.34854723"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8586"
                           xFract="0.89309275"
                           y3="8.0413"
                           yFract="0.89644201"
                           z3="8.52654"
                           zFract="0.34860385"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.66242"
                           xFract="0.30035737"
                           y3="2.70719"
                           yFract="0.30179683"
                           z3="10.0434"
                           zFract="0.45556742"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.2370"
                           xFract="0.30051131"
                           y3="7.18606"
                           yFract="0.80110008"
                           z3="10.35899"
                           zFract="0.45553817"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.41231"
                           xFract="0.8007769"
                           y3="7.18612"
                           yFract="0.80110677"
                           z3="10.67484"
                           zFract="0.45549685"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.78452"
                           xFract="0.73744791"
                           y3="2.01155"
                           yFract="0.22424707"
                           z3="9.00316"
                           zFract="0.39578796"/>
                     <atom elementType="H"
                           id="a69"
                           x3="10.08452"
                           xFract="0.74094335"
                           y3="4.21155"
                           yFract="0.46950249"
                           z3="9.10316"
                           zFract="0.39307751"/>
                     <atom elementType="H"
                           id="a70"
                           x3="7.48452"
                           xFract="0.48961556"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="5.54508"
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                           yFract="0.31878634"
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                           z3="7.73094"
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06115"
                           xFract="0.06912918"
                           y3="0.6023"
                           yFract="0.06714425"
                           z3="5.36709"
                           zFract="0.24898823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35869"
                           xFract="0.06918601"
                           y3="2.85994"
                           yFract="0.31882536"
                           z3="5.52615"
                           zFract="0.24897327"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65093"
                           xFract="0.31906645"
                           y3="0.60955"
                           yFract="0.06795247"
                           z3="5.54312"
                           zFract="0.24980302"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93589"
                           xFract="0.31830985"
                           y3="2.85994"
                           yFract="0.31882536"
                           z3="5.67618"
                           zFract="0.24861058"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19953"
                           xFract="0.14013455"
                           y3="1.30525"
                           yFract="0.14550893"
                           z3="7.51793"
                           zFract="0.34594064"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48635"
                           xFract="0.1409599"
                           y3="3.53039"
                           yFract="0.39356695"
                           z3="7.73114"
                           zFract="0.34856404"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80903"
                           xFract="0.39382279"
                           y3="1.27928"
                           yFract="0.1426138"
                           z3="7.72604"
                           zFract="0.34826657"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12947"
                           xFract="0.3961099"
                           y3="3.53662"
                           yFract="0.39426147"
                           z3="7.90713"
                           zFract="0.34922474"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62461"
                           xFract="0.06755405"
                           y3="5.09295"
                           yFract="0.56776073"
                           z3="5.69776"
                           zFract="0.24968241"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22474"
                           xFract="0.56773209"
                           y3="0.6119"
                           yFract="0.06821445"
                           z3="5.70592"
                           zFract="0.25004829"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92265"
                           xFract="0.06758924"
                           y3="7.35185"
                           yFract="0.81958231"
                           z3="5.85754"
                           zFract="0.24969785"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50685"
                           xFract="0.56682438"
                           y3="2.86005"
                           yFract="0.31883762"
                           z3="5.82902"
                           zFract="0.2483982"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22694"
                           xFract="0.31899933"
                           y3="5.09489"
                           yFract="0.567977"
                           z3="5.85145"
                           zFract="0.24941653"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81236"
                           xFract="0.81859007"
                           y3="0.59881"
                           yFract="0.06675518"
                           z3="5.83321"
                           zFract="0.24860521"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50831"
                           xFract="0.31830552"
                           y3="7.3379"
                           yFract="0.81802717"
                           z3="5.99216"
                           zFract="0.24860747"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10719"
                           xFract="0.81823945"
                           y3="2.85907"
                           yFract="0.31872837"
                           z3="5.95712"
                           zFract="0.24693639"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79973"
                           xFract="0.14311543"
                           y3="5.77781"
                           yFract="0.64410874"
                           z3="7.81978"
                           zFract="0.34520017"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43194"
                           xFract="0.64593968"
                           y3="1.30495"
                           yFract="0.14547548"
                           z3="7.8509"
                           zFract="0.34654236"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07483"
                           xFract="0.14081931"
                           y3="8.03876"
                           yFract="0.89615885"
                           z3="8.04997"
                           zFract="0.34859818"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69922"
                           xFract="0.64523882"
                           y3="3.52356"
                           yFract="0.39280554"
                           z3="8.04599"
                           zFract="0.3483787"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39534"
                           xFract="0.3960724"
                           y3="5.74083"
                           yFract="0.63998622"
                           z3="8.06238"
                           zFract="0.34921075"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98377"
                           xFract="0.89258836"
                           y3="1.30536"
                           yFract="0.14552119"
                           z3="8.00963"
                           zFract="0.34666239"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68075"
                           xFract="0.39371835"
                           y3="8.02077"
                           yFract="0.89415333"
                           z3="8.20141"
                           zFract="0.34824914"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26703"
                           xFract="0.89347774"
                           y3="3.52315"
                           yFract="0.39275984"
                           z3="8.1598"
                           zFract="0.34633603"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79863"
                           xFract="0.56680755"
                           y3="5.10899"
                           yFract="0.56954886"
                           z3="5.98793"
                           zFract="0.24840732"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09341"
                           xFract="0.56774098"
                           y3="7.34604"
                           yFract="0.81893461"
                           z3="6.18091"
                           zFract="0.25003402"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40517"
                           xFract="0.81856927"
                           y3="5.11256"
                           yFract="0.56994685"
                           z3="6.15101"
                           zFract="0.24856931"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6836"
                           xFract="0.81840147"
                           y3="7.34098"
                           yFract="0.81837052"
                           z3="6.30922"
                           zFract="0.24861821"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97882"
                           xFract="0.64564669"
                           y3="5.74365"
                           yFract="0.64030059"
                           z3="8.16182"
                           zFract="0.34643994"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24977"
                           xFract="0.64194041"
                           y3="8.02277"
                           yFract="0.89437629"
                           z3="8.35757"
                           zFract="0.34819575"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54884"
                           xFract="0.89347562"
                           y3="5.75447"
                           yFract="0.6415068"
                           z3="8.36392"
                           zFract="0.34853497"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85785"
                           xFract="0.89328902"
                           y3="8.03646"
                           yFract="0.89590245"
                           z3="8.52604"
                           zFract="0.34859053"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.65509"
                           xFract="0.29985929"
                           y3="2.7034"
                           yFract="0.30137432"
                           z3="10.04257"
                           zFract="0.45555577"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.23623"
                           xFract="0.29988212"
                           y3="7.19605"
                           yFract="0.80221376"
                           z3="10.35974"
                           zFract="0.45555907"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.41257"
                           xFract="0.80078204"
                           y3="7.18648"
                           yFract="0.8011469"
                           z3="10.67248"
                           zFract="0.45538423"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.77658"
                           xFract="0.73704079"
                           y3="2.00506"
                           yFract="0.22352356"
                           z3="8.98536"
                           zFract="0.39498245"/>
                     <atom elementType="H"
                           id="a69"
                           x3="10.07844"
                           xFract="0.73974978"
                           y3="4.22246"
                           yFract="0.47071873"
                           z3="9.09565"
                           zFract="0.39272274"/>
                     <atom elementType="H"
                           id="a70"
                           x3="7.48083"
                           xFract="0.48913226"
                           y3="4.21383"
                           yFract="0.46975666"
                           z3="9.06598"
                           zFract="0.39883366"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.60547"
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                           yFract="0.31890005"
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                           y3="0.60925"
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                           z3="5.53922"
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                           y3="2.86064"
                           yFract="0.3189034"
                           z3="5.6796"
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                           yFract="0.39339193"
                           z3="7.73152"
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                           yFract="0.14279105"
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                           z3="7.92679"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05133"
                           xFract="0.06765239"
                           y3="0.6118"
                           yFract="0.0682033"
                           z3="5.37988"
                           zFract="0.24960374"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34534"
                           xFract="0.06778392"
                           y3="2.86195"
                           yFract="0.31904943"
                           z3="5.5385"
                           zFract="0.24959073"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65394"
                           xFract="0.31940794"
                           y3="0.60864"
                           yFract="0.06785103"
                           z3="5.53141"
                           zFract="0.24924373"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94771"
                           xFract="0.31933581"
                           y3="2.86204"
                           yFract="0.31905947"
                           z3="5.68644"
                           zFract="0.24905672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20491"
                           xFract="0.14079177"
                           y3="1.30278"
                           yFract="0.14523357"
                           z3="7.51044"
                           zFract="0.34557609"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49485"
                           xFract="0.14204255"
                           y3="3.52569"
                           yFract="0.393043"
                           z3="7.73229"
                           zFract="0.34860158"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8118"
                           xFract="0.39382512"
                           y3="1.28406"
                           yFract="0.14314667"
                           z3="7.72909"
                           zFract="0.3483944"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15115"
                           xFract="0.39661185"
                           y3="3.56532"
                           yFract="0.39746094"
                           z3="7.9661"
                           zFract="0.35189466"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62041"
                           xFract="0.06738351"
                           y3="5.08871"
                           yFract="0.56728805"
                           z3="5.70554"
                           zFract="0.25006843"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23289"
                           xFract="0.56798903"
                           y3="0.62146"
                           yFract="0.0692802"
                           z3="5.71877"
                           zFract="0.25061468"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92447"
                           xFract="0.06750362"
                           y3="7.35656"
                           yFract="0.82010738"
                           z3="5.86582"
                           zFract="0.25007513"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51524"
                           xFract="0.56743826"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.78837"
                           zFract="0.24645143"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22025"
                           xFract="0.3180922"
                           y3="5.09958"
                           yFract="0.56849984"
                           z3="5.83146"
                           zFract="0.24848548"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81253"
                           xFract="0.81899911"
                           y3="0.59174"
                           yFract="0.06596702"
                           z3="5.81152"
                           zFract="0.24759386"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51211"
                           xFract="0.31937142"
                           y3="7.32532"
                           yFract="0.81662475"
                           z3="6.00206"
                           zFract="0.2490843"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10303"
                           xFract="0.817568"
                           y3="2.86392"
                           yFract="0.31926905"
                           z3="5.91631"
                           zFract="0.24501612"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.78724"
                           xFract="0.1415166"
                           y3="5.78486"
                           yFract="0.64489467"
                           z3="7.81851"
                           zFract="0.34516455"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.45756"
                           xFract="0.6489782"
                           y3="1.29483"
                           yFract="0.14434731"
                           z3="7.90289"
                           zFract="0.34893664"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08211"
                           xFract="0.14178957"
                           y3="8.03396"
                           yFract="0.89562375"
                           z3="8.05118"
                           zFract="0.34864224"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.67489"
                           xFract="0.64272316"
                           y3="3.52651"
                           yFract="0.39313441"
                           z3="8.23967"
                           zFract="0.35757591"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38082"
                           xFract="0.3969134"
                           y3="5.70041"
                           yFract="0.63548021"
                           z3="8.11895"
                           zFract="0.35198741"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98041"
                           xFract="0.89381067"
                           y3="1.2775"
                           yFract="0.14241536"
                           z3="8.03873"
                           zFract="0.34809067"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.67783"
                           xFract="0.39369764"
                           y3="8.01606"
                           yFract="0.89362826"
                           z3="8.2030"
                           zFract="0.3483404"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.32225"
                           xFract="0.89885887"
                           y3="3.52237"
                           yFract="0.39267288"
                           z3="8.16683"
                           zFract="0.34650946"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80166"
                           xFract="0.56743863"
                           y3="5.1029"
                           yFract="0.56886995"
                           z3="5.94632"
                           zFract="0.24644685"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08879"
                           xFract="0.5679913"
                           y3="7.33349"
                           yFract="0.81753554"
                           z3="6.19273"
                           zFract="0.25062562"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41319"
                           xFract="0.81903077"
                           y3="5.11821"
                           yFract="0.57057671"
                           z3="6.12668"
                           zFract="0.24738958"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68042"
                           xFract="0.81811129"
                           y3="7.34067"
                           yFract="0.81833596"
                           z3="6.31982"
                           zFract="0.24912769"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00153"
                           xFract="0.64819234"
                           y3="5.73734"
                           yFract="0.63959716"
                           z3="8.20433"
                           zFract="0.34838927"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2515"
                           xFract="0.64207209"
                           y3="8.02341"
                           yFract="0.89444764"
                           z3="8.35773"
                           zFract="0.34819723"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56674"
                           xFract="0.89445125"
                           y3="5.76806"
                           yFract="0.64302181"
                           z3="8.36429"
                           zFract="0.34847807"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85447"
                           xFract="0.89417009"
                           y3="8.01471"
                           yFract="0.89347777"
                           z3="8.52383"
                           zFract="0.3485324"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.6221"
                           xFract="0.29761713"
                           y3="2.68635"
                           yFract="0.29947359"
                           z3="10.03882"
                           zFract="0.45550263"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.23274"
                           xFract="0.29704919"
                           y3="7.24099"
                           yFract="0.80722366"
                           z3="10.36311"
                           zFract="0.45565298"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.41374"
                           xFract="0.80080406"
                           y3="7.18812"
                           yFract="0.80132973"
                           z3="10.66184"
                           zFract="0.45487644"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.74087"
                           xFract="0.73520929"
                           y3="1.97588"
                           yFract="0.22027058"
                           z3="8.90526"
                           zFract="0.39135754"/>
                     <atom elementType="H"
                           id="a69"
                           x3="10.05108"
                           xFract="0.73437902"
                           y3="4.27155"
                           yFract="0.47619127"
                           z3="9.06181"
                           zFract="0.39112416"/>
                     <atom elementType="H"
                           id="a70"
                           x3="7.46422"
                           xFract="0.48695525"
                           y3="4.22412"
                           yFract="0.47090379"
                           z3="8.89864"
                           zFract="0.39097439"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                  <formula concise="H3Cu64I3">
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.27381"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.60754"
                           yFract="0.0677284"
                           z3="5.37414"
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                           xFract="0.06841292"
                           y3="2.86105"
                           yFract="0.3189491"
                           z3="5.53296"
                           zFract="0.24931374"/>
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                           x3="3.65259"
                           xFract="0.31925468"
                           y3="0.60905"
                           yFract="0.06789673"
                           z3="5.53666"
                           zFract="0.24949448"/>
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                           x3="4.94241"
                           xFract="0.31887624"
                           y3="2.86109"
                           yFract="0.31895356"
                           z3="5.68184"
                           zFract="0.24885671"/>
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                           y3="1.30389"
                           yFract="0.14535731"
                           z3="7.5138"
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                           xFract="0.14155709"
                           y3="3.5278"
                           yFract="0.39327822"
                           z3="7.73177"
                           zFract="0.34858454"/>
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                           x3="4.81056"
                           xFract="0.39382409"
                           y3="1.28192"
                           yFract="0.14290811"
                           z3="7.72772"
                           zFract="0.34833696"/>
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                           xFract="0.39638695"
                           y3="3.55245"
                           yFract="0.39602619"
                           z3="7.93965"
                           zFract="0.35069709"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="1.51089"
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                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
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                           z3="1.74864"
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                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.41843362"
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                           yFract="0.99343384"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.49343384"
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05436"
                           xFract="0.06813575"
                           y3="0.60837"
                           yFract="0.06782093"
                           z3="5.37577"
                           zFract="0.24940694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35095"
                           xFract="0.06837897"
                           y3="2.8610"
                           yFract="0.31894353"
                           z3="5.53293"
                           zFract="0.2493135"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65332"
                           xFract="0.3193469"
                           y3="0.60866"
                           yFract="0.06785326"
                           z3="5.5354"
                           zFract="0.24943361"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94457"
                           xFract="0.31904394"
                           y3="2.86183"
                           yFract="0.31903606"
                           z3="5.68472"
                           zFract="0.24898503"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20379"
                           xFract="0.14071405"
                           y3="1.30223"
                           yFract="0.14517226"
                           z3="7.5131"
                           zFract="0.34570566"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49472"
                           xFract="0.14191781"
                           y3="3.52771"
                           yFract="0.39326818"
                           z3="7.73193"
                           zFract="0.34858161"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81273"
                           xFract="0.39399831"
                           y3="1.28256"
                           yFract="0.14297945"
                           z3="7.72752"
                           zFract="0.3483202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13783"
                           xFract="0.39613836"
                           y3="3.55066"
                           yFract="0.39582664"
                           z3="7.94118"
                           zFract="0.35078261"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62205"
                           xFract="0.06748151"
                           y3="5.0898"
                           yFract="0.56740957"
                           z3="5.70229"
                           zFract="0.24990864"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23111"
                           xFract="0.56796746"
                           y3="0.61875"
                           yFract="0.06897809"
                           z3="5.71664"
                           zFract="0.25052391"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.9243"
                           xFract="0.06756049"
                           y3="7.35524"
                           yFract="0.81996022"
                           z3="5.86252"
                           zFract="0.24992223"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51379"
                           xFract="0.56736252"
                           y3="2.86244"
                           yFract="0.31910406"
                           z3="5.81019"
                           zFract="0.24748636"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22242"
                           xFract="0.31840136"
                           y3="5.09779"
                           yFract="0.56830029"
                           z3="5.84094"
                           zFract="0.24892919"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81172"
                           xFract="0.81874589"
                           y3="0.59489"
                           yFract="0.06631818"
                           z3="5.82133"
                           zFract="0.24805347"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51057"
                           xFract="0.31904431"
                           y3="7.32853"
                           yFract="0.8169826"
                           z3="6.00047"
                           zFract="0.24900841"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10206"
                           xFract="0.81752533"
                           y3="2.8630"
                           yFract="0.31916649"
                           z3="5.93861"
                           zFract="0.24607189"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79258"
                           xFract="0.14220049"
                           y3="5.78184"
                           yFract="0.64455801"
                           z3="7.81854"
                           zFract="0.3451556"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44659"
                           xFract="0.64774953"
                           y3="1.29786"
                           yFract="0.14468509"
                           z3="7.88234"
                           zFract="0.34799431"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07993"
                           xFract="0.14155774"
                           y3="8.03434"
                           yFract="0.89566611"
                           z3="8.05048"
                           zFract="0.34861489"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70345"
                           xFract="0.64585762"
                           y3="3.51978"
                           yFract="0.39238415"
                           z3="8.16433"
                           zFract="0.35395249"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38715"
                           xFract="0.39611757"
                           y3="5.72576"
                           yFract="0.63830622"
                           z3="8.09413"
                           zFract="0.35075655"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98786"
                           xFract="0.89404048"
                           y3="1.28633"
                           yFract="0.14339973"
                           z3="8.02406"
                           zFract="0.34736274"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.67949"
                           xFract="0.39383478"
                           y3="8.01648"
                           yFract="0.89367509"
                           z3="8.20187"
                           zFract="0.34828163"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2994"
                           xFract="0.89662288"
                           y3="3.52286"
                           yFract="0.39272751"
                           z3="8.16418"
                           zFract="0.34644962"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80091"
                           xFract="0.56736391"
                           y3="5.10294"
                           yFract="0.56887441"
                           z3="5.9681"
                           zFract="0.24747587"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09026"
                           xFract="0.56793793"
                           y3="7.33701"
                           yFract="0.81792795"
                           z3="6.19023"
                           zFract="0.25049763"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40917"
                           xFract="0.81874047"
                           y3="5.11644"
                           yFract="0.57037939"
                           z3="6.13694"
                           zFract="0.24788789"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68134"
                           xFract="0.81818079"
                           y3="7.34102"
                           yFract="0.81837498"
                           z3="6.31527"
                           zFract="0.24890992"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99398"
                           xFract="0.64723596"
                           y3="5.74142"
                           yFract="0.64005199"
                           z3="8.18649"
                           zFract="0.3475631"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25013"
                           xFract="0.64188913"
                           y3="8.02432"
                           yFract="0.89454909"
                           z3="8.35743"
                           zFract="0.34818552"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56151"
                           xFract="0.8942439"
                           y3="5.76269"
                           yFract="0.64242317"
                           z3="8.36329"
                           zFract="0.34845498"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85676"
                           xFract="0.8940044"
                           y3="8.02168"
                           yFract="0.89425478"
                           z3="8.52363"
                           zFract="0.34850473"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.63004"
                           xFract="0.29817363"
                           y3="2.69015"
                           yFract="0.29989722"
                           z3="10.04169"
                           zFract="0.45560869"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.23384"
                           xFract="0.29776581"
                           y3="7.2300"
                           yFract="0.8059985"
                           z3="10.36389"
                           zFract="0.45570494"/>
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                           id="a67"
                           x3="12.41284"
                           xFract="0.80073595"
                           y3="7.18778"
                           yFract="0.80129183"
                           z3="10.66702"
                           zFract="0.45512384"/>
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                           id="a68"
                           x3="8.74606"
                           xFract="0.7354411"
                           y3="1.98074"
                           yFract="0.22081238"
                           z3="8.93546"
                           zFract="0.39275836"/>
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                           x3="10.06006"
                           xFract="0.73612557"
                           y3="4.25573"
                           yFract="0.47442766"
                           z3="9.07314"
                           zFract="0.39165887"/>
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                           id="a70"
                           x3="7.45501"
                           xFract="0.4860211"
                           y3="4.22491"
                           yFract="0.47099186"
                           z3="8.9633"
                           zFract="0.39404834"/>
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                  <formula concise="H3Cu64I3">
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
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                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05026"
                           xFract="0.06760171"
                           y3="0.61085"
                           yFract="0.0680974"
                           z3="5.38064"
                           zFract="0.24964425"/>
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                           x3="2.3498"
                           xFract="0.06827558"
                           y3="2.86086"
                           yFract="0.31892792"
                           z3="5.53286"
                           zFract="0.24931376"/>
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                           x3="3.6555"
                           xFract="0.31962316"
                           y3="0.60748"
                           yFract="0.06772171"
                           z3="5.5316"
                           zFract="0.24925013"/>
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                           x3="4.95105"
                           xFract="0.31954816"
                           y3="2.86403"
                           yFract="0.31928131"
                           z3="5.69336"
                           zFract="0.24937003"/>
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                           x3="2.20768"
                           xFract="0.14136773"
                           y3="1.29723"
                           yFract="0.14461486"
                           z3="7.5110"
                           zFract="0.34560377"/>
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                           xFract="0.14299887"
                           y3="3.52746"
                           yFract="0.39324031"
                           z3="7.73242"
                           zFract="0.34857328"/>
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                           x3="4.81926"
                           xFract="0.3945218"
                           y3="1.2845"
                           yFract="0.14319572"
                           z3="7.72691"
                           zFract="0.34826935"/>
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                           xFract="0.39539493"
                           y3="3.5453"
                           yFract="0.39522911"
                           z3="7.94576"
                           zFract="0.35103858"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="12.81986"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                           xFract="0.06754685"
                           y3="5.08737"
                           yFract="0.56713867"
                           z3="5.7030"
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                           y3="0.6235"
                           yFract="0.06950762"
                           z3="5.72753"
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                           y3="7.35761"
                           yFract="0.82022443"
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                           zFract="0.24997072"/>
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                           yFract="0.31924898"
                           z3="5.82097"
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                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04947"
                           xFract="0.06749925"
                           y3="0.61132"
                           yFract="0.06814979"
                           z3="5.38157"
                           zFract="0.24968959"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34958"
                           xFract="0.06825598"
                           y3="2.86083"
                           yFract="0.31892458"
                           z3="5.53284"
                           zFract="0.2493135"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65592"
                           xFract="0.31967653"
                           y3="0.60725"
                           yFract="0.06769607"
                           z3="5.53087"
                           zFract="0.24921488"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95229"
                           xFract="0.3196447"
                           y3="2.86445"
                           yFract="0.31932813"
                           z3="5.69501"
                           zFract="0.24944355"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20843"
                           xFract="0.14149298"
                           y3="1.29628"
                           yFract="0.14450895"
                           z3="7.5106"
                           zFract="0.34558433"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50786"
                           xFract="0.14320464"
                           y3="3.52741"
                           yFract="0.39323474"
                           z3="7.73251"
                           zFract="0.34857154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82051"
                           xFract="0.39462208"
                           y3="1.28487"
                           yFract="0.14323697"
                           z3="7.7268"
                           zFract="0.34825994"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1250"
                           xFract="0.39525245"
                           y3="3.54428"
                           yFract="0.3951154"
                           z3="7.94663"
                           zFract="0.35108725"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6212"
                           xFract="0.06756038"
                           y3="5.0869"
                           yFract="0.56708628"
                           z3="5.70313"
                           zFract="0.24995554"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23778"
                           xFract="0.56829846"
                           y3="0.6244"
                           yFract="0.06960795"
                           z3="5.72961"
                           zFract="0.25110676"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92658"
                           xFract="0.06762429"
                           y3="7.35806"
                           yFract="0.8202746"
                           z3="5.86399"
                           zFract="0.24998025"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52206"
                           xFract="0.56807586"
                           y3="2.86399"
                           yFract="0.31927685"
                           z3="5.82303"
                           zFract="0.24806531"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21947"
                           xFract="0.31805568"
                           y3="5.09888"
                           yFract="0.5684218"
                           z3="5.84279"
                           zFract="0.24902311"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.80909"
                           xFract="0.81849499"
                           y3="0.59483"
                           yFract="0.06631149"
                           z3="5.82161"
                           zFract="0.24807436"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51115"
                           xFract="0.31958183"
                           y3="7.31986"
                           yFract="0.81601607"
                           z3="6.01066"
                           zFract="0.24950167"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09194"
                           xFract="0.81629775"
                           y3="2.86749"
                           yFract="0.31966703"
                           z3="5.95291"
                           zFract="0.24676783"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79168"
                           xFract="0.14208684"
                           y3="5.78232"
                           yFract="0.64461152"
                           z3="7.81662"
                           zFract="0.34506687"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44844"
                           xFract="0.64822878"
                           y3="1.29245"
                           yFract="0.14408199"
                           z3="7.89222"
                           zFract="0.34846384"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0838"
                           xFract="0.14228224"
                           y3="8.02803"
                           yFract="0.89496268"
                           z3="8.0499"
                           zFract="0.34858691"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.7665"
                           xFract="0.65302518"
                           y3="3.50046"
                           yFract="0.39023036"
                           z3="8.20551"
                           zFract="0.35574444"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38648"
                           xFract="0.39461899"
                           y3="5.75158"
                           yFract="0.64118463"
                           z3="8.09611"
                           zFract="0.35080872"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.00906"
                           xFract="0.89681722"
                           y3="1.27323"
                           yFract="0.14193935"
                           z3="8.01828"
                           zFract="0.34705092"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68073"
                           xFract="0.39429116"
                           y3="8.01042"
                           yFract="0.89299952"
                           z3="8.20036"
                           zFract="0.34821698"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30626"
                           xFract="0.89725934"
                           y3="3.52334"
                           yFract="0.39278102"
                           z3="8.1660"
                           zFract="0.34651484"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80309"
                           xFract="0.5681094"
                           y3="5.09331"
                           yFract="0.56780086"
                           z3="5.97925"
                           zFract="0.24801138"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08809"
                           xFract="0.56814632"
                           y3="7.32948"
                           yFract="0.81708851"
                           z3="6.20023"
                           zFract="0.25098796"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40765"
                           xFract="0.81844305"
                           y3="5.11915"
                           yFract="0.5706815"
                           z3="6.13461"
                           zFract="0.24777789"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67953"
                           xFract="0.81796417"
                           y3="7.34177"
                           yFract="0.81845859"
                           z3="6.3160"
                           zFract="0.24894831"/>
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                           x3="10.00338"
                           xFract="0.64789582"
                           y3="5.7459"
                           yFract="0.64055142"
                           z3="8.19089"
                           zFract="0.34773595"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24801"
                           xFract="0.64144597"
                           y3="8.02861"
                           yFract="0.89502733"
                           z3="8.35658"
                           zFract="0.34814439"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57149"
                           xFract="0.89506478"
                           y3="5.76528"
                           yFract="0.6427119"
                           z3="8.36029"
                           zFract="0.34828041"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85953"
                           xFract="0.89482525"
                           y3="8.01172"
                           yFract="0.89314444"
                           z3="8.51938"
                           zFract="0.34831298"/>
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                           id="a65"
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                           xFract="0.2965718"
                           y3="2.6764"
                           yFract="0.29836437"
                           z3="10.04594"
                           zFract="0.45590265"/>
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                           xFract="0.29578615"
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                           yFract="0.80965058"
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                           zFract="0.45604259"/>
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                           xFract="0.8005266"
                           y3="7.1892"
                           yFract="0.80145013"
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                           xFract="0.73333514"
                           y3="1.95135"
                           yFract="0.21753599"
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                           xFract="0.73376086"
                           y3="4.27786"
                           yFract="0.47689471"
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                           y3="4.24419"
                           yFract="0.47314119"
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H3Cu64I3">
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.0510"
                           xFract="0.0676849"
                           y3="0.61064"
                           yFract="0.06807399"
                           z3="5.37876"
                           zFract="0.24955382"/>
                     <atom elementType="Cu"
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                           x3="2.35063"
                           xFract="0.06839357"
                           y3="2.86018"
                           yFract="0.31885212"
                           z3="5.53194"
                           zFract="0.24926912"/>
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                           id="a11"
                           x3="3.6574"
                           xFract="0.31986624"
                           y3="0.60641"
                           yFract="0.06760243"
                           z3="5.53029"
                           zFract="0.24918467"/>
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                           id="a12"
                           x3="4.9545"
                           xFract="0.31984"
                           y3="2.86478"
                           yFract="0.31936492"
                           z3="5.69563"
                           zFract="0.24946585"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21352"
                           xFract="0.14206608"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.51072"
                           zFract="0.34557774"/>
                     <atom elementType="Cu"
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                           x3="3.50931"
                           xFract="0.14334481"
                           y3="3.52741"
                           yFract="0.39323474"
                           z3="7.73234"
                           zFract="0.34855934"/>
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                           id="a15"
                           x3="4.82226"
                           xFract="0.39486788"
                           y3="1.28349"
                           yFract="0.14308313"
                           z3="7.72689"
                           zFract="0.34826144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12641"
                           xFract="0.39547648"
                           y3="3.5427"
                           yFract="0.39493927"
                           z3="7.94368"
                           zFract="0.35094673"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                           xFract="0.06758502"
                           y3="5.08623"
                           yFract="0.56701158"
                           z3="5.70165"
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                           xFract="0.56836436"
                           y3="0.62525"
                           yFract="0.06970271"
                           z3="5.7307"
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                           x3="4.92713"
                           xFract="0.0676508"
                           y3="7.35854"
                           yFract="0.82032811"
                           z3="5.86239"
                           zFract="0.24990242"/>
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                           x3="7.52348"
                           xFract="0.56814926"
                           y3="2.86514"
                           yFract="0.31940505"
                           z3="5.83318"
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                           xFract="0.31817729"
                           y3="5.0981"
                           yFract="0.56833485"
                           z3="5.84566"
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                           x3="8.80855"
                           xFract="0.81842725"
                           y3="0.59511"
                           yFract="0.06634271"
                           z3="5.82385"
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                           xFract="0.31968606"
                           y3="7.31901"
                           yFract="0.81592131"
                           z3="6.01015"
                           zFract="0.24947734"/>
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                           id="a40"
                           x3="10.09209"
                           xFract="0.81633946"
                           y3="2.8670"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
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                     <atom elementType="Cu"
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                           zFract="0.05000401"/>
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                           z3="1.43209"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05353"
                           xFract="0.06799277"
                           y3="0.6095"
                           yFract="0.0679469"
                           z3="5.37413"
                           zFract="0.24933012"/>
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                           xFract="0.06861925"
                           y3="2.85911"
                           yFract="0.31873283"
                           z3="5.53045"
                           zFract="0.24919569"/>
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                           x3="3.65984"
                           xFract="0.32017929"
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                           yFract="0.06744747"
                           z3="5.52934"
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                           y3="2.86532"
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                           z3="5.69665"
                           zFract="0.24950251"/>
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                           y3="1.29242"
                           yFract="0.14407864"
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                           xFract="0.14357487"
                           y3="3.52741"
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                           z3="7.73206"
                           zFract="0.34853927"/>
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                           xFract="0.39527426"
                           y3="1.28122"
                           yFract="0.14283007"
                           z3="7.72704"
                           zFract="0.34826394"/>
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                           xFract="0.3958472"
                           y3="3.54008"
                           yFract="0.39464719"
                           z3="7.93881"
                           zFract="0.35071476"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           y3="1.51089"
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                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a28"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06762733"
                           y3="5.08512"
                           yFract="0.56688784"
                           z3="5.69921"
                           zFract="0.24977464"/>
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                           xFract="0.5684747"
                           y3="0.62664"
                           yFract="0.06985766"
                           z3="5.73249"
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                           xFract="0.06769393"
                           y3="7.35933"
                           yFract="0.82041618"
                           z3="5.85977"
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                           xFract="0.56826898"
                           y3="2.86704"
                           yFract="0.31961687"
                           z3="5.84993"
                           zFract="0.24931772"/>
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                           y3="5.09681"
                           yFract="0.56819104"
                           z3="5.85039"
                           zFract="0.24937876"/>
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                           xFract="0.81831567"
                           y3="0.59557"
                           yFract="0.06639399"
                           z3="5.82754"
                           zFract="0.24835685"/>
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                           xFract="0.31985868"
                           y3="7.31759"
                           yFract="0.81576301"
                           z3="6.0093"
                           zFract="0.24943684"/>
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                           xFract="0.81640902"
                           y3="2.8662"
                           yFract="0.31952322"
                           z3="5.96962"
                           zFract="0.24755667"/>
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                           xFract="0.14285438"
                           y3="5.77943"
                           yFract="0.64428934"
                           z3="7.81608"
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                           xFract="0.64790981"
                           y3="1.28909"
                           yFract="0.14370741"
                           z3="7.88483"
                           zFract="0.34813611"/>
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                           xFract="0.14269241"
                           y3="8.02181"
                           yFract="0.89426927"
                           z3="8.05112"
                           zFract="0.34865289"/>
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                           xFract="0.6505009"
                           y3="3.51206"
                           yFract="0.39152353"
                           z3="8.22321"
                           zFract="0.35661574"/>
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                           y3="5.76269"
                           yFract="0.64242317"
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                           zFract="0.35022908"/>
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                           xFract="0.89857957"
                           y3="1.26334"
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                           zFract="0.34686856"/>
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                           zFract="0.34648847"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.13">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05732"
                           xFract="0.06843465"
                           y3="0.60814"
                           yFract="0.06779529"
                           z3="5.37146"
                           zFract="0.24919557"/>
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                           x3="2.35455"
                           xFract="0.06892909"
                           y3="2.85736"
                           yFract="0.31853774"
                           z3="5.5295"
                           zFract="0.24914747"/>
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                           id="a11"
                           x3="3.66166"
                           xFract="0.32036188"
                           y3="0.6049"
                           yFract="0.06743409"
                           z3="5.52868"
                           zFract="0.24909898"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95825"
                           xFract="0.32021915"
                           y3="2.86448"
                           yFract="0.31933148"
                           z3="5.69431"
                           zFract="0.2493933"/>
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                           x3="2.22608"
                           xFract="0.14346177"
                           y3="1.29155"
                           yFract="0.14398165"
                           z3="7.51043"
                           zFract="0.34553329"/>
                     <atom elementType="Cu"
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                           x3="3.51387"
                           xFract="0.14382558"
                           y3="3.52669"
                           yFract="0.39315448"
                           z3="7.73273"
                           zFract="0.34856578"/>
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                           id="a15"
                           x3="4.82566"
                           xFract="0.3953437"
                           y3="1.28084"
                           yFract="0.14278771"
                           z3="7.72863"
                           zFract="0.34833809"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12224"
                           xFract="0.39545656"
                           y3="3.5358"
                           yFract="0.39417006"
                           z3="7.93328"
                           zFract="0.35047993"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a29"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06772338"
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                           yFract="0.56691237"
                           z3="5.69817"
                           zFract="0.24972201"/>
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                           xFract="0.56846505"
                           y3="0.62563"
                           yFract="0.06974507"
                           z3="5.72872"
                           zFract="0.25105573"/>
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                           xFract="0.06774697"
                           y3="7.35834"
                           yFract="0.82030581"
                           z3="5.85876"
                           zFract="0.24972906"/>
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                           x3="7.52718"
                           xFract="0.56837198"
                           y3="2.86757"
                           yFract="0.31967595"
                           z3="5.85148"
                           zFract="0.24938596"/>
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                           xFract="0.31848452"
                           y3="5.09678"
                           yFract="0.5681877"
                           z3="5.84892"
                           zFract="0.24930632"/>
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                           x3="8.80956"
                           xFract="0.81849878"
                           y3="0.59558"
                           yFract="0.0663951"
                           z3="5.82726"
                           zFract="0.24833815"/>
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                           x3="7.51349"
                           xFract="0.31981191"
                           y3="7.31979"
                           yFract="0.81600827"
                           z3="6.00571"
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                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09505"
                           xFract="0.81674553"
                           y3="2.86484"
                           yFract="0.31937161"
                           z3="5.97171"
                           zFract="0.24764969"/>
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                           x3="4.80013"
                           xFract="0.14313078"
                           y3="5.77823"
                           yFract="0.64415556"
                           z3="7.81606"
                           zFract="0.34502291"/>
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                           x3="7.44254"
                           xFract="0.64796777"
                           y3="1.28688"
                           yFract="0.14346104"
                           z3="7.88215"
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.15">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.06426"
                           xFract="0.06923156"
                           y3="0.60587"
                           yFract="0.06754223"
                           z3="5.3720"
                           zFract="0.24920479"/>
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                           x3="2.35802"
                           xFract="0.06942945"
                           y3="2.85439"
                           yFract="0.31820665"
                           z3="5.53245"
                           zFract="0.24928151"/>
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                           id="a11"
                           x3="3.66707"
                           xFract="0.32084763"
                           y3="0.60557"
                           yFract="0.06750878"
                           z3="5.52706"
                           zFract="0.24900587"/>
                     <atom elementType="Cu"
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                           x3="4.95779"
                           xFract="0.32035128"
                           y3="2.8613"
                           yFract="0.31897697"
                           z3="5.68653"
                           zFract="0.24903311"/>
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                           x3="2.22924"
                           xFract="0.14367005"
                           y3="1.2933"
                           yFract="0.14417674"
                           z3="7.50817"
                           zFract="0.34541469"/>
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                           x3="3.51319"
                           xFract="0.14380038"
                           y3="3.52596"
                           yFract="0.3930731"
                           z3="7.73182"
                           zFract="0.34852605"/>
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                           id="a15"
                           x3="4.82851"
                           xFract="0.3958141"
                           y3="1.27733"
                           yFract="0.14239641"
                           z3="7.7303"
                           zFract="0.34841447"/>
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                           id="a16"
                           x3="6.10786"
                           xFract="0.39447079"
                           y3="3.52852"
                           yFract="0.39335848"
                           z3="7.92063"
                           zFract="0.34993714"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a22"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06804198"
                           y3="5.08526"
                           yFract="0.56690345"
                           z3="5.69752"
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                           xFract="0.56852336"
                           y3="0.62317"
                           yFract="0.06947083"
                           z3="5.72014"
                           zFract="0.25065763"/>
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                           y3="7.3557"
                           yFract="0.8200115"
                           z3="5.85844"
                           zFract="0.24971729"/>
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                           xFract="0.56879644"
                           y3="2.86769"
                           yFract="0.31968933"
                           z3="5.84977"
                           zFract="0.24929226"/>
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                           xFract="0.31875911"
                           y3="5.09751"
                           yFract="0.56826908"
                           z3="5.84291"
                           zFract="0.24901233"/>
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                           x3="8.81656"
                           xFract="0.81921041"
                           y3="0.59495"
                           yFract="0.06632487"
                           z3="5.82549"
                           zFract="0.24823555"/>
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                           xFract="0.31979665"
                           y3="7.32567"
                           yFract="0.81666377"
                           z3="5.99776"
                           zFract="0.24886769"/>
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                           id="a40"
                           x3="10.10226"
                           xFract="0.81761407"
                           y3="2.86175"
                           yFract="0.31902714"
                           z3="5.97533"
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                           x3="4.80594"
                           xFract="0.14385011"
                           y3="5.77539"
                           yFract="0.64383896"
                           z3="7.8151"
                           zFract="0.34496563"/>
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                           x3="7.43778"
                           xFract="0.64789303"
                           y3="1.27994"
                           yFract="0.14268738"
                           z3="7.87343"
                           zFract="0.34762956"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08734"
                           xFract="0.14291486"
                           y3="8.0228"
                           yFract="0.89437964"
                           z3="8.04898"
                           zFract="0.34854206"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.72083"
                           xFract="0.64824179"
                           y3="3.5071"
                           yFract="0.39097059"
                           z3="8.25102"
                           zFract="0.35801091"/>
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                           id="a45"
                           x3="7.39493"
                           xFract="0.39423911"
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.17">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.06297"
                           xFract="0.06900635"
                           y3="0.60768"
                           yFract="0.06774401"
                           z3="5.37761"
                           zFract="0.24947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35574"
                           xFract="0.06906745"
                           y3="2.85694"
                           yFract="0.31849092"
                           z3="5.53645"
                           zFract="0.24947243"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6686"
                           xFract="0.32090723"
                           y3="0.60716"
                           yFract="0.06768604"
                           z3="5.52628"
                           zFract="0.24896202"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9577"
                           xFract="0.32044253"
                           y3="2.8595"
                           yFract="0.31877631"
                           z3="5.68364"
                           zFract="0.24890011"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22276"
                           xFract="0.14283154"
                           y3="1.29712"
                           yFract="0.1446026"
                           z3="7.50996"
                           zFract="0.3455114"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50649"
                           xFract="0.14316106"
                           y3="3.52581"
                           yFract="0.39305637"
                           z3="7.72908"
                           zFract="0.34841645"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83088"
                           xFract="0.39618092"
                           y3="1.27485"
                           yFract="0.14211994"
                           z3="7.72591"
                           zFract="0.34820479"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10682"
                           xFract="0.39417534"
                           y3="3.53203"
                           yFract="0.39374978"
                           z3="7.91902"
                           zFract="0.34985837"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06837008"
                           y3="5.08386"
                           yFract="0.56674738"
                           z3="5.69844"
                           zFract="0.24972036"/>
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                           xFract="0.56889494"
                           y3="0.62231"
                           yFract="0.06937496"
                           z3="5.71884"
                           zFract="0.25058811"/>
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                           id="a35"
                           x3="4.93078"
                           xFract="0.06821797"
                           y3="7.35468"
                           yFract="0.8198978"
                           z3="5.8595"
                           zFract="0.24976207"/>
                     <atom elementType="Cu"
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                           x3="7.53548"
                           xFract="0.56926314"
                           y3="2.86597"
                           yFract="0.31949758"
                           z3="5.84338"
                           zFract="0.24898277"/>
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                           x3="6.22928"
                           xFract="0.31905116"
                           y3="5.09803"
                           yFract="0.56832705"
                           z3="5.83882"
                           zFract="0.24880904"/>
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                           id="a38"
                           x3="8.8217"
                           xFract="0.81976946"
                           y3="0.59383"
                           yFract="0.06620001"
                           z3="5.82418"
                           zFract="0.24816082"/>
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                           x3="7.52009"
                           xFract="0.32008006"
                           y3="7.32645"
                           yFract="0.81675072"
                           z3="5.99967"
                           zFract="0.24894669"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10278"
                           xFract="0.81759881"
                           y3="2.86293"
                           yFract="0.31915868"
                           z3="5.97516"
                           zFract="0.24779325"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81007"
                           xFract="0.14428765"
                           y3="5.7747"
                           yFract="0.64376204"
                           z3="7.81409"
                           zFract="0.34490724"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43852"
                           xFract="0.64801621"
                           y3="1.27901"
                           yFract="0.1425837"
                           z3="7.8700"
                           zFract="0.34746725"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08886"
                           xFract="0.14271749"
                           y3="8.0290"
                           yFract="0.89507081"
                           z3="8.04506"
                           zFract="0.34834249"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71635"
                           xFract="0.64807639"
                           y3="3.50228"
                           yFract="0.39043325"
                           z3="8.27207"
                           zFract="0.35902439"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39345"
                           xFract="0.39420156"
                           y3="5.77123"
                           yFract="0.64337521"
                           z3="8.07725"
                           zFract="0.34986655"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.00784"
                           xFract="0.8963339"
                           y3="1.27981"
                           yFract="0.14267288"
                           z3="8.02434"
                           zFract="0.34732918"/>
                     <atom elementType="Cu"
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                           x3="8.70152"
                           xFract="0.39593709"
                           y3="8.01697"
                           yFract="0.89372971"
                           z3="8.19917"
                           zFract="0.34808994"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29924"
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
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               <molecule id="calculation.position.19">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06054"
                           xFract="0.06866706"
                           y3="0.60956"
                           yFract="0.06795359"
                           z3="5.37865"
                           zFract="0.24952291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35345"
                           xFract="0.06869948"
                           y3="2.85958"
                           yFract="0.31878523"
                           z3="5.53611"
                           zFract="0.2494586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6675"
                           xFract="0.32076314"
                           y3="0.60784"
                           yFract="0.06776184"
                           z3="5.52618"
                           zFract="0.24895935"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95818"
                           xFract="0.32048227"
                           y3="2.85962"
                           yFract="0.31878969"
                           z3="5.68498"
                           zFract="0.24896171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21956"
                           xFract="0.14248278"
                           y3="1.29783"
                           yFract="0.14468175"
                           z3="7.51298"
                           zFract="0.34566184"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50394"
                           xFract="0.14293844"
                           y3="3.52538"
                           yFract="0.39300844"
                           z3="7.72831"
                           zFract="0.34838822"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83111"
                           xFract="0.39617816"
                           y3="1.2753"
                           yFract="0.14217011"
                           z3="7.72253"
                           zFract="0.34804401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11031"
                           xFract="0.39428558"
                           y3="3.53612"
                           yFract="0.39420573"
                           z3="7.92171"
                           zFract="0.3499683"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62871"
                           xFract="0.06850568"
                           y3="5.08295"
                           yFract="0.56664593"
                           z3="5.69849"
                           zFract="0.2497217"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24563"
                           xFract="0.56916667"
                           y3="0.62243"
                           yFract="0.06938833"
                           z3="5.72046"
                           zFract="0.25065598"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93258"
                           xFract="0.06838308"
                           y3="7.35484"
                           yFract="0.81991563"
                           z3="5.85942"
                           zFract="0.24975284"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53671"
                           xFract="0.56943535"
                           y3="2.86501"
                           yFract="0.31939056"
                           z3="5.84122"
                           zFract="0.24887898"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23076"
                           xFract="0.31920699"
                           y3="5.0978"
                           yFract="0.56830141"
                           z3="5.83861"
                           zFract="0.24879525"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8225"
                           xFract="0.81987012"
                           y3="0.59341"
                           yFract="0.06615319"
                           z3="5.82423"
                           zFract="0.24816157"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52127"
                           xFract="0.32028852"
                           y3="7.32475"
                           yFract="0.81656121"
                           z3="6.00385"
                           zFract="0.24914321"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10029"
                           xFract="0.81724372"
                           y3="2.86499"
                           yFract="0.31938833"
                           z3="5.97451"
                           zFract="0.24776634"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.8114"
                           xFract="0.14439511"
                           y3="5.77508"
                           yFract="0.6438044"
                           z3="7.81403"
                           zFract="0.34489994"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44261"
                           xFract="0.64827107"
                           y3="1.28154"
                           yFract="0.14286574"
                           z3="7.87126"
                           zFract="0.34751063"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09072"
                           xFract="0.142794"
                           y3="8.03086"
                           yFract="0.89527816"
                           z3="8.04412"
                           zFract="0.3482897"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.72037"
                           xFract="0.64857937"
                           y3="3.50022"
                           yFract="0.39020361"
                           z3="8.28062"
                           zFract="0.35941936"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39209"
                           xFract="0.39416228"
                           y3="5.76957"
                           yFract="0.64319015"
                           z3="8.07827"
                           zFract="0.34992134"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.00805"
                           xFract="0.89646248"
                           y3="1.27786"
                           yFract="0.1424555"
                           z3="8.02286"
                           zFract="0.34726205"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70189"
                           xFract="0.39618832"
                           y3="8.01309"
                           yFract="0.89329717"
                           z3="8.19541"
                           zFract="0.34791807"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2993"
                           xFract="0.89656601"
                           y3="3.52371"
                           yFract="0.39282227"
                           z3="8.18344"
                           zFract="0.34735659"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06139"
                           xFract="0.06856541"
                           y3="0.61287"
                           yFract="0.06832259"
                           z3="5.37416"
                           zFract="0.24930323"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35053"
                           xFract="0.06844665"
                           y3="2.85905"
                           yFract="0.31872614"
                           z3="5.53343"
                           zFract="0.24934155"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66429"
                           xFract="0.32050782"
                           y3="0.60685"
                           yFract="0.06765148"
                           z3="5.5261"
                           zFract="0.24896649"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96073"
                           xFract="0.32062548"
                           y3="2.86148"
                           yFract="0.31899704"
                           z3="5.6902"
                           zFract="0.24919737"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22112"
                           xFract="0.14274464"
                           y3="1.29583"
                           yFract="0.14445879"
                           z3="7.51641"
                           zFract="0.34582241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50529"
                           xFract="0.14301452"
                           y3="3.52636"
                           yFract="0.39311769"
                           z3="7.72686"
                           zFract="0.34831432"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83348"
                           xFract="0.39635228"
                           y3="1.27629"
                           yFract="0.14228047"
                           z3="7.71674"
                           zFract="0.34776252"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11077"
                           xFract="0.39441445"
                           y3="3.5346"
                           yFract="0.39403628"
                           z3="7.92272"
                           zFract="0.35001713"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.63143"
                           xFract="0.06875195"
                           y3="5.08325"
                           yFract="0.56667938"
                           z3="5.69872"
                           zFract="0.24972419"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24692"
                           xFract="0.56938244"
                           y3="0.62079"
                           yFract="0.06920551"
                           z3="5.72284"
                           zFract="0.25076721"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93689"
                           xFract="0.06879915"
                           y3="7.35485"
                           yFract="0.81991675"
                           z3="5.85848"
                           zFract="0.24969607"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53511"
                           xFract="0.5692557"
                           y3="2.86546"
                           yFract="0.31944073"
                           z3="5.84458"
                           zFract="0.24904127"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23266"
                           xFract="0.31949894"
                           y3="5.09585"
                           yFract="0.56808402"
                           z3="5.8403"
                           zFract="0.24887271"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8207"
                           xFract="0.81973"
                           y3="0.5928"
                           yFract="0.06608519"
                           z3="5.82426"
                           zFract="0.2481692"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52145"
                           xFract="0.32045308"
                           y3="7.3221"
                           yFract="0.81626579"
                           z3="6.00439"
                           zFract="0.24917258"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09642"
                           xFract="0.8166986"
                           y3="2.86807"
                           yFract="0.31973169"
                           z3="5.97501"
                           zFract="0.24779594"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.8100"
                           xFract="0.14418092"
                           y3="5.7765"
                           yFract="0.6439627"
                           z3="7.81323"
                           zFract="0.34486389"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44201"
                           xFract="0.6480065"
                           y3="1.28526"
                           yFract="0.14328045"
                           z3="7.87161"
                           zFract="0.34752265"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09042"
                           xFract="0.14278777"
                           y3="8.03045"
                           yFract="0.89523246"
                           z3="8.04226"
                           zFract="0.34820355"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71625"
                           xFract="0.64792734"
                           y3="3.50479"
                           yFract="0.39071307"
                           z3="8.29276"
                           zFract="0.35999601"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39182"
                           xFract="0.39426445"
                           y3="5.76726"
                           yFract="0.64293263"
                           z3="8.08118"
                           zFract="0.35006318"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.00317"
                           xFract="0.89601575"
                           y3="1.27741"
                           yFract="0.14240533"
                           z3="8.02453"
                           zFract="0.34735562"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70184"
                           xFract="0.39633897"
                           y3="8.01029"
                           yFract="0.89298503"
                           z3="8.19152"
                           zFract="0.34773948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29441"
                           xFract="0.89596949"
                           y3="3.52594"
                           yFract="0.39307087"
                           z3="8.18525"
                           zFract="0.34745232"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06184"
                           xFract="0.06852228"
                           y3="0.61443"
                           yFract="0.0684965"
                           z3="5.37431"
                           zFract="0.2493064"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35024"
                           xFract="0.06853135"
                           y3="2.85702"
                           yFract="0.31849984"
                           z3="5.53556"
                           zFract="0.2494462"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66368"
                           xFract="0.32048717"
                           y3="0.60616"
                           yFract="0.06757456"
                           z3="5.52475"
                           zFract="0.24890575"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96057"
                           xFract="0.32058058"
                           y3="2.86201"
                           yFract="0.31905612"
                           z3="5.68917"
                           zFract="0.24914838"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22173"
                           xFract="0.14282082"
                           y3="1.29552"
                           yFract="0.14442423"
                           z3="7.51518"
                           zFract="0.34576317"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50436"
                           xFract="0.14278135"
                           y3="3.52894"
                           yFract="0.3934053"
                           z3="7.72311"
                           zFract="0.34813588"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83503"
                           xFract="0.39665871"
                           y3="1.27347"
                           yFract="0.1419661"
                           z3="7.71419"
                           zFract="0.34764253"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10967"
                           xFract="0.39438753"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="7.92532"
                           zFract="0.35014528"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.63248"
                           xFract="0.06886678"
                           y3="5.08301"
                           yFract="0.56665262"
                           z3="5.69818"
                           zFract="0.2496961"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24524"
                           xFract="0.56932444"
                           y3="0.61891"
                           yFract="0.06899592"
                           z3="5.72063"
                           zFract="0.250671"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93877"
                           xFract="0.0689098"
                           y3="7.35613"
                           yFract="0.82005944"
                           z3="5.85828"
                           zFract="0.24967907"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53341"
                           xFract="0.56910137"
                           y3="2.86528"
                           yFract="0.31942066"
                           z3="5.84799"
                           zFract="0.24920725"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23277"
                           xFract="0.31952901"
                           y3="5.0955"
                           yFract="0.568045"
                           z3="5.84219"
                           zFract="0.24896209"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82049"
                           xFract="0.81969804"
                           y3="0.59301"
                           yFract="0.0661086"
                           z3="5.8250"
                           zFract="0.24820434"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52139"
                           xFract="0.32049893"
                           y3="7.32117"
                           yFract="0.81616211"
                           z3="6.00099"
                           zFract="0.249014"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09574"
                           xFract="0.81668951"
                           y3="2.86705"
                           yFract="0.31961798"
                           z3="5.97786"
                           zFract="0.24793398"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80895"
                           xFract="0.14405222"
                           y3="5.77699"
                           yFract="0.64401733"
                           z3="7.81282"
                           zFract="0.34484677"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44002"
                           xFract="0.64778804"
                           y3="1.28573"
                           yFract="0.14333284"
                           z3="7.87289"
                           zFract="0.34758796"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08737"
                           xFract="0.14253182"
                           y3="8.02975"
                           yFract="0.89515442"
                           z3="8.03939"
                           zFract="0.3480782"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70477"
                           xFract="0.64682596"
                           y3="3.50464"
                           yFract="0.39069635"
                           z3="8.29717"
                           zFract="0.36023731"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39062"
                           xFract="0.39417345"
                           y3="5.76681"
                           yFract="0.64288246"
                           z3="8.08453"
                           zFract="0.35022535"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.00107"
                           xFract="0.89568614"
                           y3="1.27969"
                           yFract="0.14265951"
                           z3="8.02561"
                           zFract="0.34740879"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70574"
                           xFract="0.39674706"
                           y3="8.00973"
                           yFract="0.8929226"
                           z3="8.18981"
                           zFract="0.34764854"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29365"
                           xFract="0.89605762"
                           y3="3.52303"
                           yFract="0.39274646"
                           z3="8.18445"
                           zFract="0.34742165"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
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                     <bond atomRefs2="a42 a68" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
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                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a68" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
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                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a44 a70" order="S"/>
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                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06107"
                           xFract="0.06845452"
                           y3="0.61431"
                           yFract="0.06848312"
                           z3="5.3768"
                           zFract="0.24942622"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3513"
                           xFract="0.06865714"
                           y3="2.8566"
                           yFract="0.31845302"
                           z3="5.53617"
                           zFract="0.24947261"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66454"
                           xFract="0.3205753"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.52247"
                           zFract="0.24879592"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95915"
                           xFract="0.3205044"
                           y3="2.86091"
                           yFract="0.3189335"
                           z3="5.68561"
                           zFract="0.24898646"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22184"
                           xFract="0.14290087"
                           y3="1.29427"
                           yFract="0.14428488"
                           z3="7.51376"
                           zFract="0.34569799"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5039"
                           xFract="0.14270579"
                           y3="3.5295"
                           yFract="0.39346773"
                           z3="7.72094"
                           zFract="0.34803396"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83462"
                           xFract="0.39671126"
                           y3="1.27181"
                           yFract="0.14178104"
                           z3="7.71396"
                           zFract="0.34763564"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10638"
                           xFract="0.39401675"
                           y3="3.53412"
                           yFract="0.39398277"
                           z3="7.93074"
                           zFract="0.35040874"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.63184"
                           xFract="0.06880435"
                           y3="5.08302"
                           yFract="0.56665374"
                           z3="5.69605"
                           zFract="0.2495975"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24445"
                           xFract="0.56929361"
                           y3="0.61809"
                           yFract="0.06890451"
                           z3="5.71746"
                           zFract="0.25052518"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.9381"
                           xFract="0.06880006"
                           y3="7.35694"
                           yFract="0.82014974"
                           z3="5.85738"
                           zFract="0.24963722"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53257"
                           xFract="0.56907181"
                           y3="2.86435"
                           yFract="0.31931699"
                           z3="5.84915"
                           zFract="0.24926593"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23182"
                           xFract="0.31941163"
                           y3="5.09596"
                           yFract="0.56809628"
                           z3="5.84389"
                           zFract="0.24904421"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8206"
                           xFract="0.81965647"
                           y3="0.59395"
                           yFract="0.06621339"
                           z3="5.82579"
                           zFract="0.2482397"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52189"
                           xFract="0.32051783"
                           y3="7.3217"
                           yFract="0.81622119"
                           z3="6.00017"
                           zFract="0.24897301"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09554"
                           xFract="0.81673237"
                           y3="2.86593"
                           yFract="0.31949312"
                           z3="5.97935"
                           zFract="0.24800668"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80844"
                           xFract="0.14402846"
                           y3="5.77653"
                           yFract="0.64396605"
                           z3="7.8129"
                           zFract="0.34485278"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43876"
                           xFract="0.64783505"
                           y3="1.28269"
                           yFract="0.14299394"
                           z3="7.8753"
                           zFract="0.3477103"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08714"
                           xFract="0.14254457"
                           y3="8.02912"
                           yFract="0.89508419"
                           z3="8.03848"
                           zFract="0.34803701"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70404"
                           xFract="0.64669875"
                           y3="3.50566"
                           yFract="0.39081006"
                           z3="8.29861"
                           zFract="0.36030561"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38797"
                           xFract="0.39380789"
                           y3="5.76878"
                           yFract="0.64310208"
                           z3="8.08856"
                           zFract="0.35041972"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.00079"
                           xFract="0.89552358"
                           y3="1.28213"
                           yFract="0.14293152"
                           z3="8.0263"
                           zFract="0.34743806"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70646"
                           xFract="0.3968261"
                           y3="8.00956"
                           yFract="0.89290365"
                           z3="8.18869"
                           zFract="0.34759394"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28729"
                           xFract="0.89542506"
                           y3="3.52335"
                           yFract="0.39278213"
                           z3="8.18612"
                           zFract="0.34751821"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80925"
                           xFract="0.56903471"
                           y3="5.08737"
                           yFract="0.56713867"
                           z3="6.00672"
                           zFract="0.24929872"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09958"
                           xFract="0.56929809"
                           y3="7.32874"
                           yFract="0.81700601"
                           z3="6.19114"
                           zFract="0.25052745"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41597"
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                           y3="5.11243"
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a68" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a68" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a70" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06044"
                           xFract="0.06842805"
                           y3="0.61369"
                           yFract="0.068414"
                           z3="5.37689"
                           zFract="0.24943332"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34994"
                           xFract="0.06845404"
                           y3="2.85789"
                           yFract="0.31859683"
                           z3="5.53556"
                           zFract="0.24944562"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66468"
                           xFract="0.32058162"
                           y3="0.6062"
                           yFract="0.06757902"
                           z3="5.52158"
                           zFract="0.24875334"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95955"
                           xFract="0.32060637"
                           y3="2.85977"
                           yFract="0.31880641"
                           z3="5.68637"
                           zFract="0.24902304"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22123"
                           xFract="0.1428308"
                           y3="1.29447"
                           yFract="0.14430718"
                           z3="7.51412"
                           zFract="0.34571639"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50181"
                           xFract="0.14257318"
                           y3="3.52825"
                           yFract="0.39332838"
                           z3="7.72012"
                           zFract="0.34800341"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83419"
                           xFract="0.3966186"
                           y3="1.27273"
                           yFract="0.14188361"
                           z3="7.71303"
                           zFract="0.34759149"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1051"
                           xFract="0.39379251"
                           y3="3.53593"
                           yFract="0.39418455"
                           z3="7.93648"
                           zFract="0.35068005"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.63005"
                           xFract="0.06860078"
                           y3="5.08357"
                           yFract="0.56671505"
                           z3="5.69558"
                           zFract="0.24957959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2455"
                           xFract="0.56936235"
                           y3="0.61868"
                           yFract="0.06897028"
                           z3="5.71847"
                           zFract="0.25056879"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93639"
                           xFract="0.06867474"
                           y3="7.35622"
                           yFract="0.82006947"
                           z3="5.85719"
                           zFract="0.2496344"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53165"
                           xFract="0.56896067"
                           y3="2.86475"
                           yFract="0.31936158"
                           z3="5.85058"
                           zFract="0.24933534"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2316"
                           xFract="0.31942035"
                           y3="5.09542"
                           yFract="0.56803608"
                           z3="5.8454"
                           zFract="0.24911695"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81997"
                           xFract="0.81956447"
                           y3="0.59451"
                           yFract="0.06627582"
                           z3="5.82581"
                           zFract="0.24824153"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52164"
                           xFract="0.32044979"
                           y3="7.32249"
                           yFract="0.81630926"
                           z3="6.00216"
                           zFract="0.24906624"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09482"
                           xFract="0.81662501"
                           y3="2.86661"
                           yFract="0.31956893"
                           z3="5.97772"
                           zFract="0.24793077"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80634"
                           xFract="0.14379215"
                           y3="5.77713"
                           yFract="0.64403294"
                           z3="7.8127"
                           zFract="0.34484841"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43833"
                           xFract="0.64782903"
                           y3="1.28205"
                           yFract="0.1429226"
                           z3="7.87661"
                           zFract="0.34777438"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08737"
                           xFract="0.14257402"
                           y3="8.02899"
                           yFract="0.8950697"
                           z3="8.03909"
                           zFract="0.34806532"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70122"
                           xFract="0.64630066"
                           y3="3.50792"
                           yFract="0.391062"
                           z3="8.29968"
                           zFract="0.36036042"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38559"
                           xFract="0.3936378"
                           y3="5.7677"
                           yFract="0.64298168"
                           z3="8.09248"
                           zFract="0.35061321"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99988"
                           xFract="0.89546394"
                           y3="1.28162"
                           yFract="0.14287466"
                           z3="8.02761"
                           zFract="0.3475033"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70483"
                           xFract="0.39669686"
                           y3="8.00905"
                           yFract="0.89284679"
                           z3="8.18789"
                           zFract="0.34756177"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28783"
                           xFract="0.89548503"
                           y3="3.52321"
                           yFract="0.39276653"
                           z3="8.18635"
                           zFract="0.34752773"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80838"
                           xFract="0.56894395"
                           y3="5.08749"
                           yFract="0.56715205"
                           z3="6.00735"
                           zFract="0.24933074"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0992"
                           xFract="0.56932299"
                           y3="7.32763"
                           yFract="0.81688227"
                           z3="6.1931"
                           zFract="0.25062282"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41572"
                           xFract="0.81968793"
                           y3="5.11078"
                           yFract="0.56974841"
                           z3="6.14432"
                           zFract="0.24822641"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68964"
                           xFract="0.81905862"
                           y3="7.33966"
                           yFract="0.81822337"
                           z3="6.30762"
                           zFract="0.24852755"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00133"
                           xFract="0.64771821"
                           y3="5.74553"
                           yFract="0.64051018"
                           z3="8.19076"
                           zFract="0.34773635"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26632"
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.06758571"
                           z3="5.52117"
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                           z3="7.7126"
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                           yFract="0.39427819"
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                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a68" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a68" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a70" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06031"
                           xFract="0.06842215"
                           y3="0.61357"
                           yFract="0.06840062"
                           z3="5.37691"
                           zFract="0.24943484"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34966"
                           xFract="0.06841253"
                           y3="2.85815"
                           yFract="0.31862581"
                           z3="5.53543"
                           zFract="0.24943986"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6647"
                           xFract="0.32058244"
                           y3="0.60622"
                           yFract="0.06758125"
                           z3="5.5214"
                           zFract="0.24874476"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95964"
                           xFract="0.32062784"
                           y3="2.85954"
                           yFract="0.31878077"
                           z3="5.68653"
                           zFract="0.24903071"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2211"
                           xFract="0.14281601"
                           y3="1.29451"
                           yFract="0.14431163"
                           z3="7.51419"
                           zFract="0.34572"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5014"
                           xFract="0.14254743"
                           y3="3.5280"
                           yFract="0.39330051"
                           z3="7.71995"
                           zFract="0.347997"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8341"
                           xFract="0.39659935"
                           y3="1.27292"
                           yFract="0.14190479"
                           z3="7.71285"
                           zFract="0.34758295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10485"
                           xFract="0.39374835"
                           y3="3.53629"
                           yFract="0.39422468"
                           z3="7.93763"
                           zFract="0.35073439"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62969"
                           xFract="0.06855988"
                           y3="5.08368"
                           yFract="0.56672731"
                           z3="5.69549"
                           zFract="0.2495762"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24571"
                           xFract="0.56937598"
                           y3="0.6188"
                           yFract="0.06898366"
                           z3="5.71868"
                           zFract="0.25057788"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93605"
                           xFract="0.06865021"
                           y3="7.35607"
                           yFract="0.82005275"
                           z3="5.85715"
                           zFract="0.24963374"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53146"
                           xFract="0.56893786"
                           y3="2.86483"
                           yFract="0.3193705"
                           z3="5.85086"
                           zFract="0.24934895"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23156"
                           xFract="0.3194226"
                           y3="5.09531"
                           yFract="0.56802382"
                           z3="5.8457"
                           zFract="0.24913139"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81985"
                           xFract="0.81954676"
                           y3="0.59462"
                           yFract="0.06628808"
                           z3="5.82581"
                           zFract="0.24824169"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52159"
                           xFract="0.32043607"
                           y3="7.32265"
                           yFract="0.8163271"
                           z3="6.00256"
                           zFract="0.24908497"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09468"
                           xFract="0.8166037"
                           y3="2.86675"
                           yFract="0.31958454"
                           z3="5.97739"
                           zFract="0.24791538"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80592"
                           xFract="0.14374488"
                           y3="5.77725"
                           yFract="0.64404631"
                           z3="7.81266"
                           zFract="0.34484753"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43825"
                           xFract="0.64782851"
                           y3="1.28192"
                           yFract="0.14290811"
                           z3="7.87687"
                           zFract="0.34778709"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08741"
                           xFract="0.14257955"
                           y3="8.02896"
                           yFract="0.89506635"
                           z3="8.03921"
                           zFract="0.34807092"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70066"
                           xFract="0.64622154"
                           y3="3.50837"
                           yFract="0.39111217"
                           z3="8.2999"
                           zFract="0.36037166"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38511"
                           xFract="0.39360362"
                           y3="5.76748"
                           yFract="0.64295716"
                           z3="8.09327"
                           zFract="0.35065221"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99969"
                           xFract="0.89545112"
                           y3="1.28152"
                           yFract="0.14286351"
                           z3="8.02787"
                           zFract="0.34751628"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.7045"
                           xFract="0.39667051"
                           y3="8.00895"
                           yFract="0.89283564"
                           z3="8.18773"
                           zFract="0.34755535"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28794"
                           xFract="0.89549733"
                           y3="3.52318"
                           yFract="0.39276318"
                           z3="8.18639"
                           zFract="0.34752935"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80821"
                           xFract="0.56892641"
                           y3="5.08751"
                           yFract="0.56715428"
                           z3="6.00748"
                           zFract="0.24933732"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09912"
                           xFract="0.56932748"
                           y3="7.32741"
                           yFract="0.81685774"
                           z3="6.1935"
                           zFract="0.25064227"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41567"
                           xFract="0.81970142"
                           y3="5.11045"
                           yFract="0.56971162"
                           z3="6.1442"
                           zFract="0.24822145"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6893"
                           xFract="0.8190252"
                           y3="7.33967"
                           yFract="0.81822448"
                           z3="6.30756"
                           zFract="0.24852569"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00117"
                           xFract="0.6477083"
                           y3="5.74543"
                           yFract="0.64049903"
                           z3="8.19093"
                           zFract="0.347745"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26633"
                           xFract="0.64393211"
                           y3="8.01573"
                           yFract="0.89359148"
                           z3="8.35386"
                           zFract="0.34798479"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5826"
                           xFract="0.89650412"
                           y3="5.7587"
                           yFract="0.64197836"
                           z3="8.35486"
                           zFract="0.34800332"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87319"
                           xFract="0.89644445"
                           y3="8.00634"
                           yFract="0.89254468"
                           z3="8.5142"
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                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a68" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a70" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05962"
                           xFract="0.06834934"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.37626"
                           zFract="0.249406"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34844"
                           xFract="0.06834125"
                           y3="2.85731"
                           yFract="0.31853217"
                           z3="5.53464"
                           zFract="0.24940753"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66404"
                           xFract="0.32050143"
                           y3="0.60653"
                           yFract="0.06761581"
                           z3="5.52206"
                           zFract="0.24877726"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95999"
                           xFract="0.3205856"
                           y3="2.86091"
                           yFract="0.3189335"
                           z3="5.68881"
                           zFract="0.24913492"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21999"
                           xFract="0.1426915"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.51414"
                           zFract="0.34572032"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50089"
                           xFract="0.14252478"
                           y3="3.52752"
                           yFract="0.393247"
                           z3="7.71993"
                           zFract="0.34799833"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83418"
                           xFract="0.39658709"
                           y3="1.27328"
                           yFract="0.14194492"
                           z3="7.7122"
                           zFract="0.34755147"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1009"
                           xFract="0.39342983"
                           y3="3.53515"
                           yFract="0.39409759"
                           z3="7.93978"
                           zFract="0.35084906"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62979"
                           xFract="0.0685812"
                           y3="5.08347"
                           yFract="0.5667039"
                           z3="5.69561"
                           zFract="0.24958192"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24611"
                           xFract="0.56939854"
                           y3="0.61909"
                           yFract="0.06901599"
                           z3="5.72028"
                           zFract="0.25065169"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93524"
                           xFract="0.06860079"
                           y3="7.35555"
                           yFract="0.81999478"
                           z3="5.85726"
                           zFract="0.24964214"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5307"
                           xFract="0.56881053"
                           y3="2.8658"
                           yFract="0.31947863"
                           z3="5.85255"
                           zFract="0.24942921"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23086"
                           xFract="0.31938159"
                           y3="5.09483"
                           yFract="0.56797031"
                           z3="5.84687"
                           zFract="0.24918938"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81949"
                           xFract="0.81952141"
                           y3="0.59445"
                           yFract="0.06626913"
                           z3="5.82579"
                           zFract="0.24824207"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52001"
                           xFract="0.32034831"
                           y3="7.32148"
                           yFract="0.81619667"
                           z3="6.0036"
                           zFract="0.24914052"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09391"
                           xFract="0.81652538"
                           y3="2.86682"
                           yFract="0.31959234"
                           z3="5.97759"
                           zFract="0.24792692"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80368"
                           xFract="0.14354779"
                           y3="5.7769"
                           yFract="0.6440073"
                           z3="7.81277"
                           zFract="0.34485977"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43731"
                           xFract="0.64766546"
                           y3="1.28322"
                           yFract="0.14305303"
                           z3="7.87719"
                           zFract="0.34780272"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08595"
                           xFract="0.14242176"
                           y3="8.02926"
                           yFract="0.8950998"
                           z3="8.03936"
                           zFract="0.3480817"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69889"
                           xFract="0.64608543"
                           y3="3.50774"
                           yFract="0.39104193"
                           z3="8.30177"
                           zFract="0.36046599"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38348"
                           xFract="0.39336887"
                           y3="5.76887"
                           yFract="0.64311211"
                           z3="8.09502"
                           zFract="0.35073711"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99844"
                           xFract="0.89532141"
                           y3="1.28168"
                           yFract="0.14288135"
                           z3="8.02839"
                           zFract="0.34754413"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70388"
                           xFract="0.39662002"
                           y3="8.00878"
                           yFract="0.89281669"
                           z3="8.1878"
                           zFract="0.34756072"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28775"
                           xFract="0.89550507"
                           y3="3.52271"
                           yFract="0.39271079"
                           z3="8.18588"
                           zFract="0.34750664"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80663"
                           xFract="0.56878201"
                           y3="5.08736"
                           yFract="0.56713756"
                           z3="6.00767"
                           zFract="0.24935109"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09885"
                           xFract="0.56932525"
                           y3="7.32698"
                           yFract="0.81680981"
                           z3="6.19362"
                           zFract="0.25064943"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4147"
                           xFract="0.81959877"
                           y3="5.11061"
                           yFract="0.56972946"
                           z3="6.14422"
                           zFract="0.24822492"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68809"
                           xFract="0.81889769"
                           y3="7.33986"
                           yFract="0.81824567"
                           z3="6.30712"
                           zFract="0.24850811"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00004"
                           xFract="0.64755242"
                           y3="5.74627"
                           yFract="0.64059267"
                           z3="8.19094"
                           zFract="0.34774733"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26525"
                           xFract="0.64383437"
                           y3="8.01561"
                           yFract="0.8935781"
                           z3="8.35423"
                           zFract="0.34800556"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58203"
                           xFract="0.89646457"
                           y3="5.75842"
                           yFract="0.64194715"
                           z3="8.35491"
                           zFract="0.34800779"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87331"
                           xFract="0.89648215"
                           y3="8.00587"
                           yFract="0.89249229"
                           z3="8.51463"
                           zFract="0.34805903"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.42804"
                           xFract="0.28566597"
                           y3="2.56376"
                           yFract="0.28580729"
                           z3="10.03353"
                           zFract="0.45601791"/>
                     <atom elementType="I"
                           id="a66"
                           x3="7.24495"
                           xFract="0.2848448"
                           y3="7.48202"
                           yFract="0.83409363"
                           z3="10.38201"
                           zFract="0.45610633"/>
                     <atom elementType="I"
                           id="a67"
                           x3="12.40689"
                           xFract="0.80001919"
                           y3="7.19033"
                           yFract="0.8015761"
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</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="70">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</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="70">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 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:coeffp" size="70">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 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:coeffd" size="70">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 -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="70">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 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>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-99.83732132</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-99.81113825</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-99.82859363</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1204</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2281354E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05875"
                        xFract="0.06826524"
                        y3="0.61368"
                        yFract="0.06841289"
                        z3="5.37641"
                        zFract="0.24941558"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34829"
                        xFract="0.06838284"
                        y3="2.8563"
                        yFract="0.31841957"
                        z3="5.53433"
                        zFract="0.24939504"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6637"
                        xFract="0.32047967"
                        y3="0.60633"
                        yFract="0.06759351"
                        z3="5.52246"
                        zFract="0.24879744"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.95927"
                        xFract="0.32044214"
                        y3="2.86224"
                        yFract="0.31908176"
                        z3="5.6891"
                        zFract="0.24914845"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21905"
                        xFract="0.1426234"
                        y3="1.29441"
                        yFract="0.14430049"
                        z3="7.51408"
                        zFract="0.34572089"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.49999"
                        xFract="0.14240335"
                        y3="3.52814"
                        yFract="0.39331612"
                        z3="7.71999"
                        zFract="0.34800272"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.83354"
                        xFract="0.39659242"
                        y3="1.27207"
                        yFract="0.14181003"
                        z3="7.71249"
                        zFract="0.34756901"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10008"
                        xFract="0.39334224"
                        y3="3.5353"
                        yFract="0.39411432"
                        z3="7.94072"
                        zFract="0.3508955"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.1870"
                        xFract="0.16843382"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.78295"
                        xFract="0.66843382"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="6.47529"
                        xFract="0.16843391"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.77327"
                        xFract="0.4184344"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.74864"
                        zFract="0.0500038"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.07124"
                        xFract="0.66843391"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="10.36922"
                        xFract="0.9184344"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.74864"
                        zFract="0.0500038"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="9.06156"
                        xFract="0.41843449"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.65751"
                        xFract="0.91843449"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.34936"
                        xFract="0.24343314"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.94531"
                        xFract="0.74343314"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.63765"
                        xFract="0.24343323"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="3.96452"
                        zFract="0.15000404"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.93563"
                        xFract="0.49343372"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.96452"
                        zFract="0.15000403"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="10.2336"
                        xFract="0.74343323"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.96452"
                        zFract="0.15000404"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="11.53158"
                        xFract="0.99343372"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.96452"
                        zFract="0.15000403"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="10.22391"
                        xFract="0.49343285"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="4.1228"
                        zFract="0.1500042"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="12.81986"
                        xFract="0.99343285"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="4.1228"
                        zFract="0.1500042"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="3.62959"
                        xFract="0.06860685"
                        y3="5.08266"
                        yFract="0.5666136"
                        z3="5.69563"
                        zFract="0.24958479"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="6.24498"
                        xFract="0.56928432"
                        y3="0.61918"
                        yFract="0.06902602"
                        z3="5.71999"
                        zFract="0.25064112"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.93531"
                        xFract="0.06859533"
                        y3="7.35577"
                        yFract="0.82001931"
                        z3="5.85727"
                        zFract="0.24964204"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.5304"
                        xFract="0.56874155"
                        y3="2.86652"
                        yFract="0.3195589"
                        z3="5.85289"
                        zFract="0.2494449"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.23032"
                        xFract="0.3193155"
                        y3="5.09508"
                        yFract="0.56799818"
                        z3="5.84727"
                        zFract="0.24920938"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="8.8192"
                        xFract="0.8195117"
                        y3="0.59412"
                        yFract="0.06623234"
                        z3="5.82612"
                        zFract="0.24825902"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.51886"
                        xFract="0.32027991"
                        y3="7.32071"
                        yFract="0.81611083"
                        z3="6.00324"
                        zFract="0.24912815"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.09304"
                        xFract="0.81645572"
                        y3="2.86656"
                        yFract="0.31956336"
                        z3="5.9789"
                        zFract="0.24799163"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="4.80304"
                        xFract="0.14353091"
                        y3="5.77609"
                        yFract="0.643917"
                        z3="7.81345"
                        zFract="0.34489503"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.43596"
                        xFract="0.64748887"
                        y3="1.28405"
                        yFract="0.14314556"
                        z3="7.87653"
                        zFract="0.34777411"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="6.08425"
                        xFract="0.14223244"
                        y3="8.02971"
                        yFract="0.89514996"
                        z3="8.03921"
                        zFract="0.34807878"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="8.69731"
                        xFract="0.64587605"
                        y3="3.50876"
                        yFract="0.39115564"
                        z3="8.30418"
                        zFract="0.36058248"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.38213"
                        xFract="0.39325225"
                        y3="5.76862"
                        yFract="0.64308424"
                        z3="8.09584"
                        zFract="0.35078008"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="9.99771"
                        xFract="0.89522308"
                        y3="1.28218"
                        yFract="0.14293709"
                        z3="8.02757"
                        zFract="0.34750674"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.70352"
                        xFract="0.39656356"
                        y3="8.00917"
                        yFract="0.89286017"
                        z3="8.18852"
                        zFract="0.34759506"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.28557"
                        xFract="0.89526602"
                        y3="3.52322"
                        yFract="0.39276764"
                        z3="8.18559"
                        zFract="0.3474984"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953"
                        xFract="0.66843401"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.90692"
                        zFract="0.05000395"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782"
                        xFract="0.66843411"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="2.0652"
                        zFract="0.05000409"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.9458"
                        xFract="0.91843459"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="2.0652"
                        zFract="0.05000408"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408"
                        xFract="0.91843372"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="2.22348"
                        zFract="0.05000424"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52189"
                        xFract="0.74343333"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="4.1228"
                        zFract="0.15000418"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81018"
                        xFract="0.74343343"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="4.28107"
                        zFract="0.15000385"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815"
                        xFract="0.99343294"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="4.28107"
                        zFract="0.15000386"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644"
                        xFract="0.99343304"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="4.43935"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.80566"
                        xFract="0.56869379"
                        y3="5.08726"
                        yFract="0.56712641"
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         </module>
      </module>
   </module>
</module>
