<?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">2025-09-03T17:13:58.000</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="1.08304001"
                        xFract="0.06986962"
                        y3="0.62707073"
                        yFract="0.06990568"
                        z3="5.36692451"
                        zFract="0.24887589"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36225316"
                        xFract="0.07004497"
                        y3="2.85067446"
                        yFract="0.31779244"
                        z3="5.51752493"
                        zFract="0.24857179"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6483177"
                        xFract="0.31775424"
                        y3="0.62863289"
                        yFract="0.07007983"
                        z3="5.51755908"
                        zFract="0.2485735"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9486493"
                        xFract="0.31929261"
                        y3="2.86445293"
                        yFract="0.31932846"
                        z3="5.70343447"
                        zFract="0.24985126"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18476168"
                        xFract="0.14093706"
                        y3="1.26509089"
                        yFract="0.141032"
                        z3="7.58175404"
                        zFract="0.3490596"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51022857"
                        xFract="0.14206582"
                        y3="3.55204084"
                        yFract="0.39598058"
                        z3="7.73445057"
                        zFract="0.34861507"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82796912"
                        xFract="0.3959059"
                        y3="1.27473542"
                        yFract="0.14210717"
                        z3="7.73470074"
                        zFract="0.34862786"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.097378"
                        xFract="0.39341628"
                        y3="3.52926316"
                        yFract="0.39344133"
                        z3="7.88478379"
                        zFract="0.34827601"/>
                  <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="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.61746904"
                        xFract="0.06725292"
                        y3="5.08594219"
                        yFract="0.5669795"
                        z3="5.71110952"
                        zFract="0.25034414"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92264948"
                        xFract="0.06825492"
                        y3="7.33986165"
                        yFract="0.81824585"
                        z3="5.81690466"
                        zFract="0.24780193"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23142063"
                        xFract="0.31970542"
                        y3="5.08997431"
                        yFract="0.567429"
                        z3="5.83539273"
                        zFract="0.24865472"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50645745"
                        xFract="0.31909186"
                        y3="7.32051482"
                        yFract="0.81608907"
                        z3="6.00281311"
                        zFract="0.24914414"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.80393443"
                        xFract="0.14228306"
                        y3="5.80011807"
                        yFract="0.64659564"
                        z3="7.82771269"
                        zFract="0.3455248"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.07384631"
                        xFract="0.14189115"
                        y3="8.01774601"
                        yFract="0.89381622"
                        z3="8.00318906"
                        zFract="0.34643041"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.3759028"
                        xFract="0.39013384"
                        y3="5.81393628"
                        yFract="0.64813609"
                        z3="8.06173791"
                        zFract="0.34911447"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.66058036"
                        xFract="0.39185208"
                        y3="8.01926781"
                        yFract="0.89398587"
                        z3="8.12730708"
                        zFract="0.34481593"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.21155967"
                        xFract="0.56691372"
                        y3="0.60369383"
                        yFract="0.06729963"
                        z3="5.71132459"
                        zFract="0.25035485"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.51742146"
                        xFract="0.56740212"
                        y3="2.8680482"
                        yFract="0.31972926"
                        z3="5.83520544"
                        zFract="0.24864598"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81637707"
                        xFract="0.81820064"
                        y3="0.61281549"
                        yFract="0.06831651"
                        z3="5.81681429"
                        zFract="0.24779718"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.0870217"
                        xFract="0.81607736"
                        y3="2.86289731"
                        yFract="0.31915504"
                        z3="6.00258334"
                        zFract="0.24913177"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.42188436"
                        xFract="0.64653192"
                        y3="1.27678081"
                        yFract="0.14233519"
                        z3="7.82776855"
                        zFract="0.34552778"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.71567669"
                        xFract="0.64813241"
                        y3="3.50009911"
                        yFract="0.39019013"
                        z3="8.06094025"
                        zFract="0.34907529"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.97780244"
                        xFract="0.89380363"
                        y3="1.27308768"
                        yFract="0.14192348"
                        z3="8.00305288"
                        zFract="0.3464234"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26745942"
                        xFract="0.89393326"
                        y3="3.51569459"
                        yFract="0.39192871"
                        z3="8.12720266"
                        zFract="0.34481029"/>
                  <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="8.81670598"
                        xFract="0.56886191"
                        y3="5.10346062"
                        yFract="0.56893245"
                        z3="6.0310622"
                        zFract="0.25039806"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10481297"
                        xFract="0.56937775"
                        y3="7.33641457"
                        yFract="0.81786157"
                        z3="6.16016974"
                        zFract="0.2490393"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39476391"
                        xFract="0.81781298"
                        y3="5.10806513"
                        yFract="0.56944576"
                        z3="6.16035319"
                        zFract="0.24904737"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67663737"
                        xFract="0.81792688"
                        y3="7.33740632"
                        yFract="0.81797213"
                        z3="6.3093243"
                        zFract="0.24864919"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97361339"
                        xFract="0.64350387"
                        y3="5.77317443"
                        yFract="0.64359197"
                        z3="8.21342"
                        zFract="0.34883857"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27154136"
                        xFract="0.64296492"
                        y3="8.04221862"
                        yFract="0.89654442"
                        z3="8.37384601"
                        zFract="0.34886785"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.58805762"
                        xFract="0.8965002"
                        y3="5.76827085"
                        yFract="0.64304532"
                        z3="8.37379362"
                        zFract="0.3488643"/>
                  <atom elementType="Cu"
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                        xFract="0.8951951"
                        y3="8.03067473"
                        yFract="0.89525751"
                        z3="8.47274513"
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                  <atom elementType="I"
                        id="a65"
                        x3="3.3515332"
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                        y3="4.20787715"
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                        x3="6.10393441"
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a7 a42" order="S"/>
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                  <bond atomRefs2="a7 a8" order="S"/>
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                         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 1</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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                     <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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                  </crystal>
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                           z3="1.27381"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           z3="3.64797"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62707"
                           yFract="0.0699056"
                           z3="5.36692"
                           zFract="0.24887568"/>
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                           y3="2.85067"
                           yFract="0.31779194"
                           z3="5.51752"
                           zFract="0.24857157"/>
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                           x3="3.64832"
                           xFract="0.31775462"
                           y3="0.62863"
                           yFract="0.07007951"
                           z3="5.51756"
                           zFract="0.24857354"/>
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                           id="a12"
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                           y3="2.86445"
                           yFract="0.31932813"
                           z3="5.70343"
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                           id="a13"
                           x3="2.18476"
                           xFract="0.14093695"
                           y3="1.26509"
                           yFract="0.1410319"
                           z3="7.58175"
                           zFract="0.34905942"/>
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                           x3="3.51023"
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                           y3="3.55204"
                           yFract="0.39598049"
                           z3="7.73445"
                           zFract="0.34861504"/>
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                           xFract="0.39590573"
                           y3="1.27474"
                           yFract="0.14210768"
                           z3="7.7347"
                           zFract="0.34862782"/>
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                           y3="3.52926"
                           yFract="0.39344098"
                           z3="7.88478"
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                           yFract="0.66843362"
                           z3="1.59037"
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                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <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="1.08288"
                           xFract="0.06989695"
                           y3="0.6263"
                           yFract="0.06981976"
                           z3="5.36757"
                           zFract="0.24890807"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36227"
                           xFract="0.07003463"
                           y3="2.85089"
                           yFract="0.31781647"
                           z3="5.51729"
                           zFract="0.2485603"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64815"
                           xFract="0.31774541"
                           y3="0.6285"
                           yFract="0.07006501"
                           z3="5.51777"
                           zFract="0.24858415"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94853"
                           xFract="0.31928513"
                           y3="2.86438"
                           yFract="0.31932033"
                           z3="5.70348"
                           zFract="0.24985387"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1847"
                           xFract="0.14092615"
                           y3="1.26518"
                           yFract="0.14104193"
                           z3="7.58151"
                           zFract="0.34904812"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51027"
                           xFract="0.14206099"
                           y3="3.5522"
                           yFract="0.39599832"
                           z3="7.73428"
                           zFract="0.34860664"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8279"
                           xFract="0.39589952"
                           y3="1.27473"
                           yFract="0.14210657"
                           z3="7.73468"
                           zFract="0.34862709"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09752"
                           xFract="0.39348016"
                           y3="3.52836"
                           yFract="0.39334065"
                           z3="7.88463"
                           zFract="0.34826986"/>
                     <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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61784"
                           xFract="0.06727169"
                           y3="5.08625"
                           yFract="0.56701381"
                           z3="5.7117"
                           zFract="0.2503704"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92199"
                           xFract="0.06816739"
                           y3="7.34029"
                           yFract="0.8182936"
                           z3="5.81499"
                           zFract="0.24771284"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23142"
                           xFract="0.31973947"
                           y3="5.08936"
                           yFract="0.56736052"
                           z3="5.83408"
                           zFract="0.24859385"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50735"
                           xFract="0.31914897"
                           y3="7.32104"
                           yFract="0.81614762"
                           z3="6.00102"
                           zFract="0.24905614"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80359"
                           xFract="0.14225133"
                           y3="5.80009"
                           yFract="0.64659251"
                           z3="7.82939"
                           zFract="0.34560493"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07378"
                           xFract="0.14171237"
                           y3="8.02085"
                           yFract="0.89416225"
                           z3="8.00336"
                           zFract="0.34643348"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37832"
                           xFract="0.39043837"
                           y3="5.81266"
                           yFract="0.64799381"
                           z3="8.06186"
                           zFract="0.34911538"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66181"
                           xFract="0.39193639"
                           y3="8.01989"
                           yFract="0.89405523"
                           z3="8.12711"
                           zFract="0.34480205"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2115"
                           xFract="0.56690317"
                           y3="0.60378"
                           yFract="0.06730924"
                           z3="5.71135"
                           zFract="0.25035608"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51746"
                           xFract="0.56740908"
                           y3="2.86799"
                           yFract="0.31972277"
                           z3="5.83527"
                           zFract="0.24864901"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81662"
                           xFract="0.81822998"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.81712"
                           zFract="0.24781107"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08706"
                           xFract="0.81607092"
                           y3="2.86308"
                           yFract="0.31917541"
                           z3="6.00229"
                           zFract="0.24911752"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42195"
                           xFract="0.64653664"
                           y3="1.27681"
                           yFract="0.14233844"
                           z3="7.82802"
                           zFract="0.3455394"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71529"
                           xFract="0.64807555"
                           y3="3.50045"
                           yFract="0.39022925"
                           z3="8.06126"
                           zFract="0.3490909"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97782"
                           xFract="0.89380131"
                           y3="1.27316"
                           yFract="0.14193154"
                           z3="8.00277"
                           zFract="0.34640989"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26743"
                           xFract="0.89393012"
                           y3="3.5157"
                           yFract="0.39192931"
                           z3="8.12737"
                           zFract="0.34481826"/>
                     <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="8.81629"
                           xFract="0.56880674"
                           y3="5.10373"
                           yFract="0.56896248"
                           z3="6.03153"
                           zFract="0.25042087"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10472"
                           xFract="0.56936791"
                           y3="7.33643"
                           yFract="0.81786329"
                           z3="6.16043"
                           zFract="0.24905181"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39481"
                           xFract="0.81782827"
                           y3="5.10787"
                           yFract="0.56942401"
                           z3="6.16016"
                           zFract="0.24903845"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67677"
                           xFract="0.81794338"
                           y3="7.33734"
                           yFract="0.81796474"
                           z3="6.30964"
                           zFract="0.2486638"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97352"
                           xFract="0.64349675"
                           y3="5.77314"
                           yFract="0.64358813"
                           z3="8.21325"
                           zFract="0.34883088"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27154"
                           xFract="0.64296582"
                           y3="8.0422"
                           yFract="0.89654234"
                           z3="8.37387"
                           zFract="0.34886902"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58813"
                           xFract="0.89651058"
                           y3="5.76821"
                           yFract="0.64303854"
                           z3="8.37361"
                           zFract="0.34885554"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87316"
                           xFract="0.89505272"
                           y3="8.03135"
                           yFract="0.89533279"
                           z3="8.4723"
                           zFract="0.34602107"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.35143"
                           xFract="0.21623627"
                           y3="1.93996"
                           yFract="0.21626623"
                           z3="9.92842"
                           zFract="0.4552104"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.18946"
                           xFract="0.72198999"
                           y3="6.47626"
                           yFract="0.72197176"
                           z3="10.58245"
                           zFract="0.45585479"/>
                     <atom elementType="I"
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                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <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="1.08142"
                           xFract="0.07014232"
                           y3="0.61934"
                           yFract="0.06904386"
                           z3="5.37339"
                           zFract="0.24919832"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3624"
                           xFract="0.06994002"
                           y3="2.85282"
                           yFract="0.31803162"
                           z3="5.51517"
                           zFract="0.24845675"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64667"
                           xFract="0.31766732"
                           y3="0.62733"
                           yFract="0.06993458"
                           z3="5.51972"
                           zFract="0.24868232"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94749"
                           xFract="0.31921847"
                           y3="2.86377"
                           yFract="0.31925233"
                           z3="5.7039"
                           zFract="0.2498777"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18418"
                           xFract="0.14083146"
                           y3="1.26598"
                           yFract="0.14113112"
                           z3="7.57936"
                           zFract="0.34894692"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51065"
                           xFract="0.14201998"
                           y3="3.5536"
                           yFract="0.39615439"
                           z3="7.73278"
                           zFract="0.34853248"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82727"
                           xFract="0.39584306"
                           y3="1.27465"
                           yFract="0.14209765"
                           z3="7.73448"
                           zFract="0.34861961"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09878"
                           xFract="0.39405509"
                           y3="3.5202"
                           yFract="0.39243097"
                           z3="7.88327"
                           zFract="0.34821573"/>
                     <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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62119"
                           xFract="0.06744114"
                           y3="5.08903"
                           yFract="0.56732373"
                           z3="5.71706"
                           zFract="0.25060881"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91609"
                           xFract="0.06738105"
                           y3="7.34418"
                           yFract="0.81872726"
                           z3="5.79773"
                           zFract="0.24690957"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23145"
                           xFract="0.32004779"
                           y3="5.08386"
                           yFract="0.56674738"
                           z3="5.82222"
                           zFract="0.24804376"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51542"
                           xFract="0.31966862"
                           y3="7.32573"
                           yFract="0.81667046"
                           z3="5.98492"
                           zFract="0.24826592"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80054"
                           xFract="0.1419726"
                           y3="5.7998"
                           yFract="0.64656018"
                           z3="7.84444"
                           zFract="0.34632381"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07314"
                           xFract="0.14009841"
                           y3="8.0488"
                           yFract="0.89727811"
                           z3="8.0049"
                           zFract="0.34646125"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40006"
                           xFract="0.39317624"
                           y3="5.8012"
                           yFract="0.64671625"
                           z3="8.06296"
                           zFract="0.34912366"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67291"
                           xFract="0.39269895"
                           y3="8.02548"
                           yFract="0.8946784"
                           z3="8.12532"
                           zFract="0.34467629"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2110"
                           xFract="0.5668143"
                           y3="0.60451"
                           yFract="0.06739062"
                           z3="5.71158"
                           zFract="0.25036714"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51784"
                           xFract="0.56747635"
                           y3="2.86744"
                           yFract="0.31966146"
                           z3="5.83586"
                           zFract="0.24867665"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8188"
                           xFract="0.81849402"
                           y3="0.61175"
                           yFract="0.06819773"
                           z3="5.81988"
                           zFract="0.24793652"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08745"
                           xFract="0.81601699"
                           y3="2.86473"
                           yFract="0.31935935"
                           z3="5.9997"
                           zFract="0.24899152"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42257"
                           xFract="0.6465838"
                           y3="1.27704"
                           yFract="0.14236408"
                           z3="7.83033"
                           zFract="0.34564614"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71181"
                           xFract="0.64756256"
                           y3="3.50363"
                           yFract="0.39058375"
                           z3="8.06417"
                           zFract="0.34923283"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97799"
                           xFract="0.89378332"
                           y3="1.27378"
                           yFract="0.14200066"
                           z3="8.00019"
                           zFract="0.34628672"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26712"
                           xFract="0.89389682"
                           y3="3.51576"
                           yFract="0.391936"
                           z3="8.12884"
                           zFract="0.34488836"/>
                     <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="8.81255"
                           xFract="0.56830972"
                           y3="5.10617"
                           yFract="0.56923449"
                           z3="6.03578"
                           zFract="0.25062797"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10387"
                           xFract="0.56927686"
                           y3="7.33659"
                           yFract="0.81788113"
                           z3="6.16275"
                           zFract="0.24916339"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39524"
                           xFract="0.81796813"
                           y3="5.1061"
                           yFract="0.56922669"
                           z3="6.15845"
                           zFract="0.24895954"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67793"
                           xFract="0.81808828"
                           y3="7.33675"
                           yFract="0.81789896"
                           z3="6.3125"
                           zFract="0.24879629"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97272"
                           xFract="0.64343719"
                           y3="5.77282"
                           yFract="0.64355246"
                           z3="8.21168"
                           zFract="0.3487597"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27151"
                           xFract="0.64297125"
                           y3="8.04205"
                           yFract="0.89652562"
                           z3="8.37404"
                           zFract="0.34887737"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58883"
                           xFract="0.89660989"
                           y3="5.76764"
                           yFract="0.64297499"
                           z3="8.37195"
                           zFract="0.3487762"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86338"
                           xFract="0.89376804"
                           y3="8.03746"
                           yFract="0.89601393"
                           z3="8.46833"
                           zFract="0.3458519"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.35046"
                           xFract="0.21618582"
                           y3="1.93918"
                           yFract="0.21617928"
                           z3="9.92716"
                           zFract="0.45515509"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.1900"
                           xFract="0.72204663"
                           y3="6.47618"
                           yFract="0.72196285"
                           z3="10.58184"
                           zFract="0.45582461"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.28847"
                           xFract="0.47263084"
                           y3="4.17614"
                           yFract="0.46555499"
                           z3="10.26222"
                           zFract="0.45585389"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.06841"
                           xFract="0.21981701"
                           y3="6.6050"
                           yFract="0.73632367"
                           z3="8.8411"
                           zFract="0.3883127"/>
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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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                           y3="1.51089"
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.61007"
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                           z3="5.38114"
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                           xFract="0.06981374"
                           y3="2.85539"
                           yFract="0.31831813"
                           z3="5.51234"
                           zFract="0.24831853"/>
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                           xFract="0.31756158"
                           y3="0.62577"
                           yFract="0.06976068"
                           z3="5.52231"
                           zFract="0.24881278"/>
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                           xFract="0.31913116"
                           y3="2.86294"
                           yFract="0.3191598"
                           z3="5.70445"
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                           y3="1.26705"
                           yFract="0.1412504"
                           z3="7.57648"
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                           y3="3.55548"
                           yFract="0.39636398"
                           z3="7.73077"
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                           xFract="0.39576645"
                           y3="1.27455"
                           yFract="0.1420865"
                           z3="7.73422"
                           zFract="0.34860997"/>
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                           y3="3.50932"
                           yFract="0.39121807"
                           z3="7.88145"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
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                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           z3="3.96452"
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                           yFract="0.56593023"
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                           yFract="0.64651893"
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                           y3="8.08606"
                           yFract="0.90143185"
                           z3="8.00696"
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                           yFract="0.64501284"
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                           yFract="0.89550893"
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                           yFract="0.41843362"
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                     <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="1.59037"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="2.85377"
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                           z3="7.57829"
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                           z3="7.73203"
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                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
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                           y3="8.23857"
                           yFract="0.91843362"
                           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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                           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="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.0904"
                           yFract="0.56747646"
                           z3="5.71971"
                           zFract="0.25072668"/>
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                           y3="7.34611"
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                           z3="5.78917"
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                           y3="5.08114"
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                           y3="7.32806"
                           yFract="0.8169302"
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                           y3="8.06265"
                           yFract="0.89882211"
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                           y3="5.79552"
                           yFract="0.64608305"
                           z3="8.0635"
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                           xFract="0.39307775"
                           y3="8.02825"
                           yFract="0.8949872"
                           z3="8.12443"
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                           y3="1.51089"
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                           xFract="0.66843391"
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                           z3="3.96452"
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                  <formula concise="HCu64I3">
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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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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           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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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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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="1.08056"
                           xFract="0.07029631"
                           y3="0.61507"
                           yFract="0.06856784"
                           z3="5.37584"
                           zFract="0.24932345"/>
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                           xFract="0.06984669"
                           y3="2.85417"
                           yFract="0.31818212"
                           z3="5.5134"
                           zFract="0.24837159"/>
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                           x3="3.64551"
                           xFract="0.31754963"
                           y3="0.62743"
                           yFract="0.06994573"
                           z3="5.52061"
                           zFract="0.24872746"/>
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                           x3="4.9462"
                           xFract="0.3191493"
                           y3="2.86277"
                           yFract="0.31914085"
                           z3="5.70388"
                           zFract="0.24988214"/>
                     <atom elementType="Cu"
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                           x3="2.18503"
                           xFract="0.14074092"
                           y3="1.26909"
                           yFract="0.14147782"
                           z3="7.57792"
                           zFract="0.34887137"/>
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                           x3="3.51111"
                           xFract="0.1420078"
                           y3="3.55462"
                           yFract="0.3962681"
                           z3="7.73175"
                           zFract="0.34848089"/>
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                           id="a15"
                           x3="4.8268"
                           xFract="0.39578708"
                           y3="1.27484"
                           yFract="0.14211883"
                           z3="7.73453"
                           zFract="0.34862301"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10015"
                           xFract="0.39450183"
                           y3="3.51454"
                           yFract="0.3918"
                           z3="7.88253"
                           zFract="0.34818634"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           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"/>
                     <atom elementType="Cu"
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           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"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06763948"
                           y3="5.09169"
                           yFract="0.56762026"
                           z3="5.72197"
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                           id="a26"
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                           xFract="0.0669955"
                           y3="7.34557"
                           yFract="0.81888221"
                           z3="5.78781"
                           zFract="0.24644873"/>
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                           xFract="0.32011089"
                           y3="5.08154"
                           yFract="0.56648875"
                           z3="5.81601"
                           zFract="0.2477568"/>
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                           x3="7.5201"
                           xFract="0.31996496"
                           y3="7.32854"
                           yFract="0.81698372"
                           z3="5.97551"
                           zFract="0.24780404"/>
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                           xFract="0.14201036"
                           y3="5.80335"
                           yFract="0.64695593"
                           z3="7.8573"
                           zFract="0.34691721"/>
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                           x3="6.07356"
                           xFract="0.13952761"
                           y3="8.05981"
                           yFract="0.8985055"
                           z3="8.00864"
                           zFract="0.34661799"/>
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                           xFract="0.39410353"
                           y3="5.79841"
                           yFract="0.64640522"
                           z3="8.06746"
                           zFract="0.34931743"/>
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                           id="a32"
                           x3="8.68066"
                           xFract="0.39323986"
                           y3="8.02923"
                           yFract="0.89509645"
                           z3="8.12328"
                           zFract="0.34455148"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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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"
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                           yFract="0.24343384"
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
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                           xFract="0.56676913"
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                           yFract="0.06744636"
                           z3="5.71188"
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                           x3="7.51868"
                           xFract="0.5676153"
                           y3="2.8664"
                           yFract="0.31954552"
                           z3="5.83628"
                           zFract="0.24869577"/>
                     <atom elementType="Cu"
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                           x3="8.81999"
                           xFract="0.81859683"
                           y3="0.61197"
                           yFract="0.06822225"
                           z3="5.82129"
                           zFract="0.24799919"/>
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                           id="a44"
                           x3="10.08762"
                           xFract="0.81594402"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="HCu64I3">
                     <atomArray count="1 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.10">
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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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                           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"
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                           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="1.08004"
                           xFract="0.07042096"
                           y3="0.61192"
                           yFract="0.06821668"
                           z3="5.3742"
                           zFract="0.24925289"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36123"
                           xFract="0.06966755"
                           y3="2.85569"
                           yFract="0.31835157"
                           z3="5.51068"
                           zFract="0.24824363"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64392"
                           xFract="0.31725211"
                           y3="0.63002"
                           yFract="0.07023446"
                           z3="5.52034"
                           zFract="0.24871499"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94326"
                           xFract="0.31901116"
                           y3="2.86014"
                           yFract="0.31884766"
                           z3="5.70304"
                           zFract="0.24985541"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18927"
                           xFract="0.14057881"
                           y3="1.27939"
                           yFract="0.14262606"
                           z3="7.57652"
                           zFract="0.34877593"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51215"
                           xFract="0.14203947"
                           y3="3.55586"
                           yFract="0.39640634"
                           z3="7.73067"
                           zFract="0.34842489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82621"
                           xFract="0.39568174"
                           y3="1.27571"
                           yFract="0.14221582"
                           z3="7.73509"
                           zFract="0.34864966"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10298"
                           xFract="0.39511579"
                           y3="3.50841"
                           yFract="0.39111663"
                           z3="7.88228"
                           zFract="0.34817662"/>
                     <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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63207"
                           xFract="0.06807359"
                           y3="5.09658"
                           yFract="0.5681654"
                           z3="5.73057"
                           zFract="0.2512018"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91188"
                           xFract="0.06700963"
                           y3="7.34354"
                           yFract="0.81865591"
                           z3="5.78264"
                           zFract="0.2462113"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22817"
                           xFract="0.31977516"
                           y3="5.08306"
                           yFract="0.56665819"
                           z3="5.81473"
                           zFract="0.24770141"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5227"
                           xFract="0.32011578"
                           y3="7.33035"
                           yFract="0.81718549"
                           z3="5.97007"
                           zFract="0.24753702"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8180"
                           xFract="0.14268524"
                           y3="5.81736"
                           yFract="0.64851777"
                           z3="7.87781"
                           zFract="0.34781749"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07639"
                           xFract="0.14040091"
                           y3="8.04901"
                           yFract="0.89730152"
                           z3="8.01995"
                           zFract="0.34716113"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39746"
                           xFract="0.39246901"
                           y3="5.80941"
                           yFract="0.6476315"
                           z3="8.08253"
                           zFract="0.35004016"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6892"
                           xFract="0.39385713"
                           y3="8.03298"
                           yFract="0.8955145"
                           z3="8.11891"
                           zFract="0.34431453"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.21111"
                           xFract="0.56676995"
                           y3="0.6055"
                           yFract="0.06750098"
                           z3="5.7126"
                           zFract="0.25041327"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52121"
                           xFract="0.56802368"
                           y3="2.86345"
                           yFract="0.31921665"
                           z3="5.83676"
                           zFract="0.24871602"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82042"
                           xFract="0.81848958"
                           y3="0.61465"
                           yFract="0.06852102"
                           z3="5.82145"
                           zFract="0.24800102"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08754"
                           xFract="0.81576747"
                           y3="2.86938"
                           yFract="0.31987773"
                           z3="5.99715"
                           zFract="0.24886327"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42259"
                           xFract="0.6464358"
                           y3="1.27974"
                           yFract="0.14266508"
                           z3="7.8362"
                           zFract="0.34591834"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70921"
                           xFract="0.64727125"
                           y3="3.50435"
                           yFract="0.39066402"
                           z3="8.07048"
                           zFract="0.34953665"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97191"
                           xFract="0.89231709"
                           y3="1.2896"
                           yFract="0.14376427"
                           z3="7.9961"
                           zFract="0.346085"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2655"
                           xFract="0.8937119"
                           y3="3.51627"
                           yFract="0.39199286"
                           z3="8.13038"
                           zFract="0.34496479"/>
                     <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"
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                           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"
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a43 a44" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <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 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"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <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="1.0785"
                           xFract="0.07030708"
                           y3="0.61129"
                           yFract="0.06814645"
                           z3="5.37765"
                           zFract="0.24942105"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35903"
                           xFract="0.06922665"
                           y3="2.8598"
                           yFract="0.31880975"
                           z3="5.50938"
                           zFract="0.24818182"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64399"
                           xFract="0.31697067"
                           y3="0.63521"
                           yFract="0.07081304"
                           z3="5.51529"
                           zFract="0.24846802"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94281"
                           xFract="0.3190243"
                           y3="2.85912"
                           yFract="0.31873395"
                           z3="5.70148"
                           zFract="0.24978486"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18677"
                           xFract="0.14002617"
                           y3="1.28499"
                           yFract="0.14325035"
                           z3="7.57028"
                           zFract="0.34847958"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51952"
                           xFract="0.14220713"
                           y3="3.56567"
                           yFract="0.39749996"
                           z3="7.73147"
                           zFract="0.34842496"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8282"
                           xFract="0.39577414"
                           y3="1.27751"
                           yFract="0.14241648"
                           z3="7.73589"
                           zFract="0.34867863"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10795"
                           xFract="0.39505201"
                           y3="3.51821"
                           yFract="0.39220913"
                           z3="7.88461"
                           zFract="0.34825577"/>
                     <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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64091"
                           xFract="0.06862546"
                           y3="5.10203"
                           yFract="0.56877296"
                           z3="5.74361"
                           zFract="0.25178202"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91778"
                           xFract="0.0677682"
                           y3="7.34015"
                           yFract="0.81827799"
                           z3="5.80275"
                           zFract="0.24714811"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22746"
                           xFract="0.31939777"
                           y3="5.08862"
                           yFract="0.56727802"
                           z3="5.83719"
                           zFract="0.24875315"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51631"
                           xFract="0.31965802"
                           y3="7.32747"
                           yFract="0.81686443"
                           z3="5.9908"
                           zFract="0.24853768"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80443"
                           xFract="0.14152344"
                           y3="5.81466"
                           yFract="0.64821677"
                           z3="7.87326"
                           zFract="0.34764662"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0842"
                           xFract="0.14028735"
                           y3="8.06465"
                           yFract="0.89904506"
                           z3="8.01167"
                           zFract="0.34672207"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37174"
                           xFract="0.38905931"
                           y3="5.82604"
                           yFract="0.64948541"
                           z3="8.1121"
                           zFract="0.35148082"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68654"
                           xFract="0.39371606"
                           y3="8.03089"
                           yFract="0.89528151"
                           z3="8.11269"
                           zFract="0.34403242"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2120"
                           xFract="0.56685654"
                           y3="0.60549"
                           yFract="0.06749987"
                           z3="5.71612"
                           zFract="0.25057668"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52178"
                           xFract="0.56811543"
                           y3="2.86279"
                           yFract="0.31914308"
                           z3="5.8360"
                           zFract="0.24867965"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81893"
                           xFract="0.81810454"
                           y3="0.61899"
                           yFract="0.06900484"
                           z3="5.8165"
                           zFract="0.24776468"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0875"
                           xFract="0.81552426"
                           y3="2.87369"
                           yFract="0.32035821"
                           z3="5.99772"
                           zFract="0.24888306"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41737"
                           xFract="0.64578239"
                           y3="1.28242"
                           yFract="0.14296384"
                           z3="7.8405"
                           zFract="0.34613167"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71183"
                           xFract="0.64711136"
                           y3="3.51179"
                           yFract="0.39149343"
                           z3="8.07122"
                           zFract="0.34955155"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97413"
                           xFract="0.89227402"
                           y3="1.29424"
                           yFract="0.14428154"
                           z3="7.99356"
                           zFract="0.34595108"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2666"
                           xFract="0.89356557"
                           y3="3.52082"
                           yFract="0.39250009"
                           z3="8.12827"
                           zFract="0.34485453"/>
                     <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="8.80294"
                           xFract="0.56723639"
                           y3="5.10877"
                           yFract="0.56952434"
                           z3="6.0436"
                           zFract="0.25102007"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11644"
                           xFract="0.57064797"
                           y3="7.33378"
                           yFract="0.81756787"
                           z3="6.15744"
                           zFract="0.24888144"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3990"
                           xFract="0.81859258"
                           y3="5.1014"
                           yFract="0.56870273"
                           z3="6.15216"
                           zFract="0.24865997"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67166"
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                           y3="7.3330"
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                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <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="1.07759"
                           xFract="0.06979375"
                           y3="0.61895"
                           yFract="0.06900038"
                           z3="5.37116"
                           zFract="0.24910488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36169"
                           xFract="0.06925"
                           y3="2.86401"
                           yFract="0.31927908"
                           z3="5.51062"
                           zFract="0.24822558"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64619"
                           xFract="0.31732327"
                           y3="0.63269"
                           yFract="0.07053212"
                           z3="5.51399"
                           zFract="0.24840458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94811"
                           xFract="0.31925841"
                           y3="2.86413"
                           yFract="0.31929246"
                           z3="5.70307"
                           zFract="0.24983617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1905"
                           xFract="0.14023513"
                           y3="1.28772"
                           yFract="0.14355469"
                           z3="7.56923"
                           zFract="0.34841475"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52343"
                           xFract="0.14290106"
                           y3="3.55998"
                           yFract="0.39686564"
                           z3="7.73723"
                           zFract="0.34869477"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82576"
                           xFract="0.39533004"
                           y3="1.28126"
                           yFract="0.14283453"
                           z3="7.73691"
                           zFract="0.3487275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1087"
                           xFract="0.39455754"
                           y3="3.52842"
                           yFract="0.39334734"
                           z3="7.88856"
                           zFract="0.3484228"/>
                     <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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63648"
                           xFract="0.06831607"
                           y3="5.09989"
                           yFract="0.5685344"
                           z3="5.72855"
                           zFract="0.2510883"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91811"
                           xFract="0.06741305"
                           y3="7.34712"
                           yFract="0.81905501"
                           z3="5.80142"
                           zFract="0.24707281"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2343"
                           xFract="0.32027942"
                           y3="5.08465"
                           yFract="0.56683545"
                           z3="5.84349"
                           zFract="0.24903709"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51771"
                           xFract="0.32001548"
                           y3="7.32347"
                           yFract="0.81641851"
                           z3="5.99516"
                           zFract="0.24874589"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79012"
                           xFract="0.14035007"
                           y3="5.81088"
                           yFract="0.64779538"
                           z3="7.87226"
                           zFract="0.34764708"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07775"
                           xFract="0.14033913"
                           y3="8.05249"
                           yFract="0.89768947"
                           z3="8.02625"
                           zFract="0.34744843"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35986"
                           xFract="0.38806531"
                           y3="5.82326"
                           yFract="0.6491755"
                           z3="8.14074"
                           zFract="0.35287011"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68454"
                           xFract="0.39355827"
                           y3="8.03025"
                           yFract="0.89521016"
                           z3="8.11256"
                           zFract="0.34403313"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21183"
                           xFract="0.56681678"
                           y3="0.60591"
                           yFract="0.06754669"
                           z3="5.71764"
                           zFract="0.25064814"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51815"
                           xFract="0.56750965"
                           y3="2.86738"
                           yFract="0.31965477"
                           z3="5.83589"
                           zFract="0.24867727"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81755"
                           xFract="0.81797892"
                           y3="0.61885"
                           yFract="0.06898924"
                           z3="5.81726"
                           zFract="0.24780473"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08622"
                           xFract="0.81528836"
                           y3="2.87571"
                           yFract="0.3205834"
                           z3="5.99767"
                           zFract="0.24888102"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41879"
                           xFract="0.64575639"
                           y3="1.28536"
                           yFract="0.1432916"
                           z3="7.84024"
                           zFract="0.3461104"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71902"
                           xFract="0.64740434"
                           y3="3.51903"
                           yFract="0.39230054"
                           z3="8.05992"
                           zFract="0.34898592"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97429"
                           xFract="0.89246774"
                           y3="1.29103"
                           yFract="0.14392369"
                           z3="7.99155"
                           zFract="0.34586121"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27213"
                           xFract="0.89381969"
                           y3="3.52587"
                           yFract="0.39306306"
                           z3="8.12728"
                           zFract="0.34478347"/>
                     <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="8.79742"
                           xFract="0.56644903"
                           y3="5.11334"
                           yFract="0.5700338"
                           z3="6.05476"
                           zFract="0.25155455"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11173"
                           xFract="0.57014826"
                           y3="7.33458"
                           yFract="0.81765705"
                           z3="6.15574"
                           zFract="0.24881354"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40127"
                           xFract="0.81870595"
                           y3="5.10331"
                           yFract="0.56891566"
                           z3="6.15266"
                           zFract="0.24867381"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67856"
                           xFract="0.81826302"
                           y3="7.3347"
                           yFract="0.81767043"
                           z3="6.30854"
                           zFract="0.24861118"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97172"
                           xFract="0.64305454"
                           y3="5.77797"
                           yFract="0.64412658"
                           z3="8.20705"
                           zFract="0.34853568"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2733"
                           xFract="0.64299046"
                           y3="8.04482"
                           yFract="0.89683442"
                           z3="8.3786"
                           zFract="0.34908258"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58715"
                           xFract="0.89617651"
                           y3="5.77252"
                           yFract="0.64351901"
                           z3="8.3732"
                           zFract="0.34883183"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85968"
                           xFract="0.89245913"
                           y3="8.05459"
                           yFract="0.89792358"
                           z3="8.45003"
                           zFract="0.34497113"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.33919"
                           xFract="0.21521803"
                           y3="1.93699"
                           yFract="0.21593514"
                           z3="9.92043"
                           zFract="0.45487395"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.19925"
                           xFract="0.72305406"
                           y3="6.47414"
                           yFract="0.72173543"
                           z3="10.5784"
                           zFract="0.45563913"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.38515"
                           xFract="0.49464246"
                           y3="3.94805"
                           yFract="0.44012758"
                           z3="10.2898"
                           zFract="0.45725624"/>
                     <atom elementType="H"
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                     <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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <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="1.08139"
                           xFract="0.07027936"
                           y3="0.61682"
                           yFract="0.06876293"
                           z3="5.37768"
                           zFract="0.24940489"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36589"
                           xFract="0.06975705"
                           y3="2.86219"
                           yFract="0.31907619"
                           z3="5.51193"
                           zFract="0.24827826"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64608"
                           xFract="0.31732208"
                           y3="0.63252"
                           yFract="0.07051316"
                           z3="5.51593"
                           zFract="0.24849665"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94867"
                           xFract="0.31922814"
                           y3="2.86565"
                           yFract="0.31946191"
                           z3="5.70555"
                           zFract="0.24994895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1869"
                           xFract="0.14030862"
                           y3="1.28013"
                           yFract="0.14270856"
                           z3="7.56446"
                           zFract="0.34821291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5207"
                           xFract="0.14250445"
                           y3="3.56237"
                           yFract="0.39713207"
                           z3="7.73476"
                           zFract="0.34858219"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82778"
                           xFract="0.39554918"
                           y3="1.28083"
                           yFract="0.14278659"
                           z3="7.73445"
                           zFract="0.34860641"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1069"
                           xFract="0.39441408"
                           y3="3.52787"
                           yFract="0.39328602"
                           z3="7.89118"
                           zFract="0.34855244"/>
                     <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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63309"
                           xFract="0.068075"
                           y3="5.09833"
                           yFract="0.56836049"
                           z3="5.72618"
                           zFract="0.25098894"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92209"
                           xFract="0.06779222"
                           y3="7.34722"
                           yFract="0.81906616"
                           z3="5.79461"
                           zFract="0.24674007"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23209"
                           xFract="0.31977314"
                           y3="5.08992"
                           yFract="0.56742295"
                           z3="5.83991"
                           zFract="0.24886587"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51308"
                           xFract="0.31944353"
                           y3="7.32571"
                           yFract="0.81666823"
                           z3="5.99475"
                           zFract="0.24873618"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79218"
                           xFract="0.14040371"
                           y3="5.8135"
                           yFract="0.64808745"
                           z3="7.87486"
                           zFract="0.34775934"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07499"
                           xFract="0.14025781"
                           y3="8.04915"
                           yFract="0.89731713"
                           z3="8.03371"
                           zFract="0.34781371"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35698"
                           xFract="0.38811677"
                           y3="5.81732"
                           yFract="0.64851331"
                           z3="8.1553"
                           zFract="0.35357483"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68047"
                           xFract="0.39309655"
                           y3="8.03148"
                           yFract="0.89534728"
                           z3="8.11729"
                           zFract="0.34426584"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21131"
                           xFract="0.56675819"
                           y3="0.60606"
                           yFract="0.06756341"
                           z3="5.71844"
                           zFract="0.25068711"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51919"
                           xFract="0.56765183"
                           y3="2.86663"
                           yFract="0.31957116"
                           z3="5.83517"
                           zFract="0.24864157"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81548"
                           xFract="0.81755225"
                           y3="0.62293"
                           yFract="0.06944407"
                           z3="5.81803"
                           zFract="0.2478402"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08644"
                           xFract="0.815218"
                           y3="2.87736"
                           yFract="0.32076734"
                           z3="5.99543"
                           zFract="0.24877202"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42023"
                           xFract="0.6456718"
                           y3="1.28939"
                           yFract="0.14374086"
                           z3="7.83825"
                           zFract="0.34600569"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72567"
                           xFract="0.64814156"
                           y3="3.51733"
                           yFract="0.39211102"
                           z3="8.05033"
                           zFract="0.34851741"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98004"
                           xFract="0.89309909"
                           y3="1.28967"
                           yFract="0.14377207"
                           z3="7.99015"
                           zFract="0.34578088"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27534"
                           xFract="0.89400781"
                           y3="3.52807"
                           yFract="0.39330832"
                           z3="8.12646"
                           zFract="0.34473187"/>
                     <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="8.79755"
                           xFract="0.56628001"
                           y3="5.11661"
                           yFract="0.57039834"
                           z3="6.05513"
                           zFract="0.25156616"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11267"
                           xFract="0.57012917"
                           y3="7.33656"
                           yFract="0.81787778"
                           z3="6.15669"
                           zFract="0.24885232"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39663"
                           xFract="0.81793257"
                           y3="5.10916"
                           yFract="0.56956782"
                           z3="6.15451"
                           zFract="0.24876465"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67975"
                           xFract="0.81827809"
                           y3="7.3365"
                           yFract="0.81787109"
                           z3="6.31143"
                           zFract="0.24874101"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96517"
                           xFract="0.64201546"
                           y3="5.78528"
                           yFract="0.6449415"
                           z3="8.20928"
                           zFract="0.34864752"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27383"
                           xFract="0.64288121"
                           y3="8.04771"
                           yFract="0.8971566"
                           z3="8.37525"
                           zFract="0.34891827"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58366"
                           xFract="0.8957975"
                           y3="5.77327"
                           yFract="0.64360262"
                           z3="8.36832"
                           zFract="0.34861056"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85645"
                           xFract="0.89207916"
                           y3="8.05581"
                           yFract="0.89805958"
                           z3="8.45483"
                           zFract="0.34520473"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.33735"
                           xFract="0.21501795"
                           y3="1.93739"
                           yFract="0.21597973"
                           z3="9.92494"
                           zFract="0.45509124"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.19876"
                           xFract="0.72302058"
                           y3="6.47389"
                           yFract="0.72170756"
                           z3="10.58071"
                           zFract="0.45574988"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.39015"
                           xFract="0.49674229"
                           y3="3.91894"
                           yFract="0.4368824"
                           z3="10.29005"
                           zFract="0.45730221"/>
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                           id="a68"
                           x3="5.94136"
                           xFract="0.20709153"
                           y3="6.6130"
                           yFract="0.7372155"
                           z3="8.90971"
                           zFract="0.39190087"/>
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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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                           z3="1.27381"
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                           y3="3.75345"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
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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="0.61357"
                           yFract="0.06840062"
                           z3="5.37891"
                           zFract="0.24946897"/>
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                           xFract="0.06975644"
                           y3="2.86147"
                           yFract="0.31899592"
                           z3="5.51124"
                           zFract="0.24824815"/>
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                           x3="3.64738"
                           xFract="0.31747273"
                           y3="0.63207"
                           yFract="0.070463"
                           z3="5.5162"
                           zFract="0.24850639"/>
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                           x3="4.94946"
                           xFract="0.31928062"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.70614"
                           zFract="0.24997377"/>
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                           xFract="0.14049564"
                           y3="1.27859"
                           yFract="0.14253688"
                           z3="7.56751"
                           zFract="0.34835625"/>
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                           xFract="0.14231048"
                           y3="3.56266"
                           yFract="0.3971644"
                           z3="7.73428"
                           zFract="0.34856439"/>
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                           xFract="0.39537352"
                           y3="1.28133"
                           yFract="0.14284233"
                           z3="7.73525"
                           zFract="0.3486477"/>
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                           xFract="0.39441287"
                           y3="3.52636"
                           yFract="0.39311769"
                           z3="7.89082"
                           zFract="0.34854053"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="5.10033"
                           yFract="0.56858345"
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                           y3="7.3476"
                           yFract="0.81910852"
                           z3="5.79685"
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                           xFract="0.31951243"
                           y3="5.09129"
                           yFract="0.56757567"
                           z3="5.84008"
                           zFract="0.24887711"/>
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                           xFract="0.31935952"
                           y3="7.32637"
                           yFract="0.8167418"
                           z3="5.99742"
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                           xFract="0.14053102"
                           y3="5.81636"
                           yFract="0.64840629"
                           z3="7.87558"
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                           y3="8.04376"
                           yFract="0.89671625"
                           z3="8.03749"
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                           y3="5.81423"
                           yFract="0.64816883"
                           z3="8.1582"
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                           x3="8.67746"
                           xFract="0.39285667"
                           y3="8.03056"
                           yFract="0.89524472"
                           z3="8.11952"
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
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                           yFract="0.41843362"
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                           yFract="0.24343384"
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           zFract="0.05000413"/>
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                           z3="3.48969"
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                           z3="3.64797"
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                           z3="5.37965"
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                           z3="5.51636"
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                           z3="5.7065"
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                           z3="7.73399"
                           zFract="0.34855363"/>
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                           zFract="0.34867249"/>
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                           z3="7.89061"
                           zFract="0.34853367"/>
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                           zFract="0.05000415"/>
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                           z3="1.74864"
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                           y3="5.99601"
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                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           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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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.10154"
                           yFract="0.56871834"
                           z3="5.73049"
                           zFract="0.25118686"/>
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                           y3="7.34783"
                           yFract="0.81913416"
                           z3="5.7982"
                           zFract="0.2469166"/>
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                           yFract="0.8167864"
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                           z3="8.03977"
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                           y3="5.81236"
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                           zFract="0.35379961"/>
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                           xFract="0.39271129"
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                           yFract="0.89518341"
                           z3="8.12087"
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                  <formula concise="HCu64I3">
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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"
                           yFract="0.16843362"
                           z3="1.27381"
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                           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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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.08096"
                           xFract="0.07056765"
                           y3="0.61088"
                           yFract="0.06810074"
                           z3="5.37992"
                           zFract="0.24952166"/>
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                           xFract="0.06975633"
                           y3="2.86088"
                           yFract="0.31893015"
                           z3="5.51068"
                           zFract="0.24822371"/>
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                           x3="3.64845"
                           xFract="0.31759671"
                           y3="0.6317"
                           yFract="0.07042175"
                           z3="5.51642"
                           zFract="0.24851429"/>
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                           x3="4.95011"
                           xFract="0.31932346"
                           y3="2.86644"
                           yFract="0.31954998"
                           z3="5.70663"
                           zFract="0.24999439"/>
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                           x3="2.18882"
                           xFract="0.1406497"
                           y3="1.27733"
                           yFract="0.14239641"
                           z3="7.57002"
                           zFract="0.34847419"/>
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                           x3="3.51734"
                           xFract="0.14215022"
                           y3="3.5629"
                           yFract="0.39719116"
                           z3="7.73389"
                           zFract="0.34854998"/>
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                           x3="4.82499"
                           xFract="0.39522895"
                           y3="1.28174"
                           yFract="0.14288804"
                           z3="7.7359"
                           zFract="0.3486813"/>
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                           id="a16"
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                           xFract="0.39441116"
                           y3="3.52512"
                           yFract="0.39297945"
                           z3="7.89053"
                           zFract="0.34853103"/>
                     <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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                           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"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           xFract="0.06786942"
                           y3="5.10198"
                           yFract="0.56876739"
                           z3="5.73108"
                           zFract="0.25121397"/>
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                           xFract="0.06743781"
                           y3="7.34791"
                           yFract="0.81914308"
                           z3="5.7987"
                           zFract="0.2469412"/>
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                           x3="6.22861"
                           xFract="0.31929848"
                           y3="5.09241"
                           yFract="0.56770053"
                           z3="5.84022"
                           zFract="0.24888637"/>
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                           xFract="0.31929086"
                           y3="7.32691"
                           yFract="0.816802"
                           z3="5.99962"
                           zFract="0.24896636"/>
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                           xFract="0.14063638"
                           y3="5.81871"
                           yFract="0.64866826"
                           z3="7.87617"
                           zFract="0.34779683"/>
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                           x3="6.07259"
                           xFract="0.14057224"
                           y3="8.03931"
                           yFract="0.89622017"
                           z3="8.0406"
                           zFract="0.34816193"/>
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                           xFract="0.38851697"
                           y3="5.81168"
                           yFract="0.64788456"
                           z3="8.16058"
                           zFract="0.35383061"/>
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                           xFract="0.39265763"
                           y3="8.02981"
                           yFract="0.89516111"
                           z3="8.12136"
                           zFract="0.3444764"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           xFract="0.74343314"
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                           yFract="0.24343384"
                           z3="3.80624"
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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"
                           zFract="0.15000403"/>
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                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                           xFract="0.56669098"
                           y3="0.60828"
                           yFract="0.06781089"
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                           x3="7.51799"
                           xFract="0.56734592"
                           y3="2.87005"
                           yFract="0.31995242"
                           z3="5.83259"
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                           x3="8.81823"
                           xFract="0.81778643"
                           y3="0.6235"
                           yFract="0.06950762"
                           z3="5.81941"
                           zFract="0.24789638"/>
                     <atom elementType="Cu"
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                           x3="10.09305"
                           xFract="0.81581808"
                           y3="2.87806"
                           yFract="0.32084537"
                           z3="5.99135"
                           zFract="0.2485594"/>
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                           x3="7.42304"
                           xFract="0.64576184"
                           y3="1.29266"
                           yFract="0.1441054"
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="HCu64I3">
                     <atomArray count="1 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.21">
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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"/>
                     <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="1.08158"
                           xFract="0.07083582"
                           y3="0.60713"
                           yFract="0.06768269"
                           z3="5.38156"
                           zFract="0.24960346"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36421"
                           xFract="0.06971849"
                           y3="2.85996"
                           yFract="0.31882759"
                           z3="5.51052"
                           zFract="0.24822036"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64817"
                           xFract="0.31752022"
                           y3="0.63259"
                           yFract="0.07052097"
                           z3="5.51744"
                           zFract="0.2485617"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94824"
                           xFract="0.31909661"
                           y3="2.86727"
                           yFract="0.31964251"
                           z3="5.7055"
                           zFract="0.24994513"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18731"
                           xFract="0.14056427"
                           y3="1.27624"
                           yFract="0.1422749"
                           z3="7.57284"
                           zFract="0.34861333"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51721"
                           xFract="0.14205325"
                           y3="3.56442"
                           yFract="0.39736061"
                           z3="7.73337"
                           zFract="0.3485233"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82398"
                           xFract="0.39520351"
                           y3="1.28044"
                           yFract="0.14274312"
                           z3="7.73549"
                           zFract="0.34866706"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10411"
                           xFract="0.39436707"
                           y3="3.52386"
                           yFract="0.39283899"
                           z3="7.88772"
                           zFract="0.34840405"/>
                     <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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63303"
                           xFract="0.06776878"
                           y3="5.10374"
                           yFract="0.5689636"
                           z3="5.73421"
                           zFract="0.25135869"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91585"
                           xFract="0.06709019"
                           y3="7.3490"
                           yFract="0.81926459"
                           z3="5.80251"
                           zFract="0.24712759"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22751"
                           xFract="0.3191877"
                           y3="5.09249"
                           yFract="0.56770945"
                           z3="5.84288"
                           zFract="0.24901482"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51162"
                           xFract="0.31926464"
                           y3="7.32639"
                           yFract="0.81674403"
                           z3="6.00244"
                           zFract="0.24910184"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79598"
                           xFract="0.14066941"
                           y3="5.81533"
                           yFract="0.64829146"
                           z3="7.87856"
                           zFract="0.34791978"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07196"
                           xFract="0.14056409"
                           y3="8.03836"
                           yFract="0.89611426"
                           z3="8.04553"
                           zFract="0.34839778"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36167"
                           xFract="0.38919652"
                           y3="5.80604"
                           yFract="0.64725581"
                           z3="8.15945"
                           zFract="0.35377581"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67252"
                           xFract="0.39252631"
                           y3="8.02791"
                           yFract="0.8949493"
                           z3="8.1236"
                           zFract="0.34459226"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21483"
                           xFract="0.56677692"
                           y3="0.61185"
                           yFract="0.06820888"
                           z3="5.71632"
                           zFract="0.25056732"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52043"
                           xFract="0.56740852"
                           y3="2.87317"
                           yFract="0.32030024"
                           z3="5.83182"
                           zFract="0.24846912"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81994"
                           xFract="0.81785233"
                           y3="0.62529"
                           yFract="0.06970717"
                           z3="5.81979"
                           zFract="0.24790637"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09365"
                           xFract="0.81589552"
                           y3="2.87771"
                           yFract="0.32080636"
                           z3="5.99117"
                           zFract="0.24854977"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42322"
                           xFract="0.64579035"
                           y3="1.29246"
                           yFract="0.1440831"
                           z3="7.83904"
                           zFract="0.34602918"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73008"
                           xFract="0.64852842"
                           y3="3.51804"
                           yFract="0.39219018"
                           z3="8.04447"
                           zFract="0.3482272"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98513"
                           xFract="0.89369884"
                           y3="1.28773"
                           yFract="0.1435558"
                           z3="7.98897"
                           zFract="0.3457138"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27593"
                           xFract="0.8940343"
                           y3="3.52862"
                           yFract="0.39336963"
                           z3="8.12315"
                           zFract="0.34457318"/>
                     <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"
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                           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"
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 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>
                     <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="1.08297"
                           xFract="0.07098185"
                           y3="0.60692"
                           yFract="0.06765928"
                           z3="5.38178"
                           zFract="0.24961018"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36354"
                           xFract="0.06965039"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.51118"
                           zFract="0.24825331"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64734"
                           xFract="0.31741722"
                           y3="0.6330"
                           yFract="0.07056667"
                           z3="5.51875"
                           zFract="0.24862518"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94639"
                           xFract="0.31890334"
                           y3="2.86753"
                           yFract="0.31967149"
                           z3="5.70366"
                           zFract="0.24986327"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18564"
                           xFract="0.14035786"
                           y3="1.27705"
                           yFract="0.1423652"
                           z3="7.57237"
                           zFract="0.34859464"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51736"
                           xFract="0.14211162"
                           y3="3.56363"
                           yFract="0.39727254"
                           z3="7.73386"
                           zFract="0.34854729"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82301"
                           xFract="0.39515084"
                           y3="1.2797"
                           yFract="0.14266062"
                           z3="7.73434"
                           zFract="0.34861687"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10398"
                           xFract="0.39442725"
                           y3="3.52255"
                           yFract="0.39269295"
                           z3="7.88573"
                           zFract="0.34831279"/>
                     <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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63165"
                           xFract="0.06763872"
                           y3="5.10368"
                           yFract="0.56895691"
                           z3="5.73235"
                           zFract="0.25127508"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9157"
                           xFract="0.06707902"
                           y3="7.34894"
                           yFract="0.8192579"
                           z3="5.80332"
                           zFract="0.24716631"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22756"
                           xFract="0.31920086"
                           y3="5.09234"
                           yFract="0.56769273"
                           z3="5.8436"
                           zFract="0.24904888"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51069"
                           xFract="0.31924305"
                           y3="7.32516"
                           yFract="0.81660691"
                           z3="6.00153"
                           zFract="0.24906367"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7971"
                           xFract="0.14089263"
                           y3="5.81326"
                           yFract="0.6480607"
                           z3="7.88507"
                           zFract="0.34822695"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07193"
                           xFract="0.14085495"
                           y3="8.03307"
                           yFract="0.89552453"
                           z3="8.05118"
                           zFract="0.3486731"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36034"
                           xFract="0.38917569"
                           y3="5.8041"
                           yFract="0.64703954"
                           z3="8.1573"
                           zFract="0.35368152"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67289"
                           xFract="0.39262038"
                           y3="8.02686"
                           yFract="0.89483225"
                           z3="8.12455"
                           zFract="0.34463774"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21629"
                           xFract="0.56676923"
                           y3="0.61453"
                           yFract="0.06850764"
                           z3="5.71784"
                           zFract="0.2506303"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52214"
                           xFract="0.56755716"
                           y3="2.87347"
                           yFract="0.32033368"
                           z3="5.83206"
                           zFract="0.248475"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81944"
                           xFract="0.81771736"
                           y3="0.62685"
                           yFract="0.06988107"
                           z3="5.81922"
                           zFract="0.24787833"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09212"
                           xFract="0.81579982"
                           y3="2.87677"
                           yFract="0.32070156"
                           z3="5.99184"
                           zFract="0.24858735"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42341"
                           xFract="0.64577262"
                           y3="1.29311"
                           yFract="0.14415556"
                           z3="7.83937"
                           zFract="0.34604311"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73031"
                           xFract="0.64850345"
                           y3="3.51889"
                           yFract="0.39228493"
                           z3="8.04351"
                           zFract="0.34817985"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98477"
                           xFract="0.89368514"
                           y3="1.28735"
                           yFract="0.14351344"
                           z3="7.98927"
                           zFract="0.34572962"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27584"
                           xFract="0.89402782"
                           y3="3.52858"
                           yFract="0.39336517"
                           z3="8.12299"
                           zFract="0.34456596"/>
                     <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="8.79517"
                           xFract="0.56577507"
                           y3="5.12156"
                           yFract="0.57095016"
                           z3="6.05349"
                           zFract="0.25148744"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10875"
                           xFract="0.56930544"
                           y3="7.34457"
                           yFract="0.81877074"
                           z3="6.16147"
                           zFract="0.24907563"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39241"
                           xFract="0.81727309"
                           y3="5.11369"
                           yFract="0.57007282"
                           z3="6.15463"
                           zFract="0.24877492"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6750"
                           xFract="0.81751518"
                           y3="7.34197"
                           yFract="0.81848089"
                           z3="6.30902"
                           zFract="0.24863195"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96577"
                           xFract="0.64197961"
                           y3="5.78697"
                           yFract="0.6451299"
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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>
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                           yFract="0.49343384"
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                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 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="1.08266"
                           xFract="0.07096687"
                           y3="0.60665"
                           yFract="0.06762918"
                           z3="5.38344"
                           zFract="0.24968979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36241"
                           xFract="0.06950174"
                           y3="2.86073"
                           yFract="0.31891343"
                           z3="5.51114"
                           zFract="0.2482535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64717"
                           xFract="0.31748242"
                           y3="0.63153"
                           yFract="0.0704028"
                           z3="5.51936"
                           zFract="0.24865689"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94575"
                           xFract="0.31882648"
                           y3="2.8678"
                           yFract="0.31970159"
                           z3="5.7021"
                           zFract="0.24979112"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18404"
                           xFract="0.14023152"
                           y3="1.27654"
                           yFract="0.14230834"
                           z3="7.57162"
                           zFract="0.34856475"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51705"
                           xFract="0.1421394"
                           y3="3.56259"
                           yFract="0.3971566"
                           z3="7.73451"
                           zFract="0.34858057"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82061"
                           xFract="0.39489608"
                           y3="1.28011"
                           yFract="0.14270633"
                           z3="7.73397"
                           zFract="0.34860566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1038"
                           xFract="0.39451369"
                           y3="3.52068"
                           yFract="0.39248448"
                           z3="7.88453"
                           zFract="0.34825985"/>
                     <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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63131"
                           xFract="0.06757475"
                           y3="5.10424"
                           yFract="0.56901934"
                           z3="5.73275"
                           zFract="0.25129398"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91601"
                           xFract="0.06719339"
                           y3="7.34742"
                           yFract="0.81908845"
                           z3="5.80403"
                           zFract="0.24720143"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22697"
                           xFract="0.31919492"
                           y3="5.09142"
                           yFract="0.56759016"
                           z3="5.84228"
                           zFract="0.24898988"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51033"
                           xFract="0.31920269"
                           y3="7.32526"
                           yFract="0.81661806"
                           z3="5.99963"
                           zFract="0.24897496"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79436"
                           xFract="0.14079658"
                           y3="5.81022"
                           yFract="0.6477218"
                           z3="7.88795"
                           zFract="0.34837572"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07317"
                           xFract="0.14092095"
                           y3="8.03404"
                           yFract="0.89563267"
                           z3="8.05149"
                           zFract="0.34868252"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36213"
                           xFract="0.38949199"
                           y3="5.80152"
                           yFract="0.64675193"
                           z3="8.15337"
                           zFract="0.35349536"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67375"
                           xFract="0.39277626"
                           y3="8.02555"
                           yFract="0.89468621"
                           z3="8.12399"
                           zFract="0.34461104"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21464"
                           xFract="0.56655531"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.71804"
                           zFract="0.25064286"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52068"
                           xFract="0.56744657"
                           y3="2.87292"
                           yFract="0.32027237"
                           z3="5.83172"
                           zFract="0.2484641"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81825"
                           xFract="0.8176823"
                           y3="0.62541"
                           yFract="0.06972054"
                           z3="5.81908"
                           zFract="0.24787757"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09237"
                           xFract="0.81584953"
                           y3="2.87631"
                           yFract="0.32065028"
                           z3="5.99214"
                           zFract="0.24860154"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42385"
                           xFract="0.6457524"
                           y3="1.29424"
                           yFract="0.14428154"
                           z3="7.84157"
                           zFract="0.34614368"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72954"
                           xFract="0.64845234"
                           y3="3.51847"
                           yFract="0.39223811"
                           z3="8.04498"
                           zFract="0.34825209"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98357"
                           xFract="0.89367521"
                           y3="1.28544"
                           yFract="0.14330051"
                           z3="7.98988"
                           zFract="0.34576503"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27713"
                           xFract="0.89413586"
                           y3="3.52888"
                           yFract="0.39339862"
                           z3="8.12389"
                           zFract="0.34460417"/>
                     <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="8.7980"
                           xFract="0.56608028"
                           y3="5.12099"
                           yFract="0.57088662"
                           z3="6.05204"
                           zFract="0.25141185"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10795"
                           xFract="0.56921645"
                           y3="7.34478"
                           yFract="0.81879415"
                           z3="6.16024"
                           zFract="0.24901959"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39536"
                           xFract="0.81763155"
                           y3="5.11237"
                           yFract="0.56992567"
                           z3="6.15423"
                           zFract="0.24874975"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67486"
                           xFract="0.81746055"
                           y3="7.34271"
                           yFract="0.81856338"
                           z3="6.31084"
                           zFract="0.24871693"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96885"
                           xFract="0.64234619"
                           y3="5.78573"
                           yFract="0.64499166"
                           z3="8.21106"
                           zFract="0.34872007"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27078"
                           xFract="0.64227263"
                           y3="8.05336"
                           yFract="0.89778646"
                           z3="8.37691"
                           zFract="0.34899591"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58478"
                           xFract="0.89557202"
                           y3="5.77928"
                           yFract="0.64427262"
                           z3="8.36957"
                           zFract="0.34865623"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8543"
                           xFract="0.89183968"
                           y3="8.05638"
                           yFract="0.89812313"
                           z3="8.45525"
                           zFract="0.34522978"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.33146"
                           xFract="0.21435642"
                           y3="1.93905"
                           yFract="0.21616478"
                           z3="9.92345"
                           zFract="0.45503521"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.18757"
                           xFract="0.72170567"
                           y3="6.47809"
                           yFract="0.72217577"
                           z3="10.57914"
                           zFract="0.45570113"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.39001"
                           xFract="0.5014639"
                           y3="3.83367"
                           yFract="0.42737653"
                           z3="10.28453"
                           zFract="0.45718476"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.96384"
                           xFract="0.21082775"
                           y3="6.58485"
                           yFract="0.73407735"
                           z3="8.92883"
                           zFract="0.39278452"/>
                  </atomArray>
                  <bondArray>
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                           yFract="0.39704735"
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                     <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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 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="1.07976"
                           xFract="0.07069654"
                           y3="0.60647"
                           yFract="0.06760912"
                           z3="5.38243"
                           zFract="0.24965084"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36285"
                           xFract="0.06961035"
                           y3="2.85954"
                           yFract="0.31878077"
                           z3="5.51012"
                           zFract="0.24820612"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64585"
                           xFract="0.31738259"
                           y3="0.63103"
                           yFract="0.07034706"
                           z3="5.51786"
                           zFract="0.24859081"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9444"
                           xFract="0.31871042"
                           y3="2.86754"
                           yFract="0.31967261"
                           z3="5.70243"
                           zFract="0.24981101"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18499"
                           xFract="0.14036888"
                           y3="1.27572"
                           yFract="0.14221693"
                           z3="7.57328"
                           zFract="0.34864164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51559"
                           xFract="0.14209934"
                           y3="3.56077"
                           yFract="0.3969537"
                           z3="7.73484"
                           zFract="0.34860338"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81759"
                           xFract="0.39464191"
                           y3="1.27943"
                           yFract="0.14263052"
                           z3="7.73504"
                           zFract="0.34866596"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10176"
                           xFract="0.39434648"
                           y3="3.52014"
                           yFract="0.39242428"
                           z3="7.88428"
                           zFract="0.34825485"/>
                     <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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63361"
                           xFract="0.06781041"
                           y3="5.1040"
                           yFract="0.56899258"
                           z3="5.73512"
                           zFract="0.25139949"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91726"
                           xFract="0.0674686"
                           y3="7.34464"
                           yFract="0.81877854"
                           z3="5.80466"
                           zFract="0.24723217"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22688"
                           xFract="0.31924342"
                           y3="5.09039"
                           yFract="0.56747534"
                           z3="5.84127"
                           zFract="0.24894424"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51068"
                           xFract="0.31922153"
                           y3="7.32553"
                           yFract="0.81664816"
                           z3="5.99861"
                           zFract="0.2489254"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79639"
                           xFract="0.14097671"
                           y3="5.81051"
                           yFract="0.64775413"
                           z3="7.88741"
                           zFract="0.34834392"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07473"
                           xFract="0.14128388"
                           y3="8.03022"
                           yFract="0.89520682"
                           z3="8.04921"
                           zFract="0.3485769"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36554"
                           xFract="0.38998599"
                           y3="5.79856"
                           yFract="0.64642195"
                           z3="8.14499"
                           zFract="0.35309535"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67413"
                           xFract="0.39298292"
                           y3="8.02249"
                           yFract="0.89434508"
                           z3="8.12237"
                           zFract="0.34453867"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21206"
                           xFract="0.56642587"
                           y3="0.61335"
                           yFract="0.0683761"
                           z3="5.71884"
                           zFract="0.25069163"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51915"
                           xFract="0.56738586"
                           y3="2.87135"
                           yFract="0.32009734"
                           z3="5.83123"
                           zFract="0.24844804"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8169"
                           xFract="0.81762177"
                           y3="0.62415"
                           yFract="0.06958008"
                           z3="5.81996"
                           zFract="0.24792506"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09285"
                           xFract="0.81596479"
                           y3="2.87507"
                           yFract="0.32051205"
                           z3="5.99387"
                           zFract="0.24868379"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42259"
                           xFract="0.64575333"
                           y3="1.29203"
                           yFract="0.14403517"
                           z3="7.84323"
                           zFract="0.34622928"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73187"
                           xFract="0.6487481"
                           y3="3.5172"
                           yFract="0.39209653"
                           z3="8.04556"
                           zFract="0.34827483"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98203"
                           xFract="0.89358188"
                           y3="1.28444"
                           yFract="0.14318903"
                           z3="7.99107"
                           zFract="0.34582725"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27759"
                           xFract="0.89419588"
                           y3="3.5286"
                           yFract="0.3933674"
                           z3="8.1257"
                           zFract="0.34468865"/>
                     <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="8.79881"
                           xFract="0.56624076"
                           y3="5.11951"
                           yFract="0.57072163"
                           z3="6.0499"
                           zFract="0.25131109"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10996"
                           xFract="0.56947349"
                           y3="7.34365"
                           yFract="0.81866817"
                           z3="6.15804"
                           zFract="0.24891195"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39741"
                           xFract="0.81784526"
                           y3="5.11209"
                           yFract="0.56989445"
                           z3="6.15365"
                           zFract="0.24871696"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67603"
                           xFract="0.81760419"
                           y3="7.34216"
                           yFract="0.81850207"
                           z3="6.31103"
                           zFract="0.24872343"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97003"
                           xFract="0.64246914"
                           y3="5.78557"
                           yFract="0.64497382"
                           z3="8.20945"
                           zFract="0.34864102"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27134"
                           xFract="0.64231899"
                           y3="8.0535"
                           yFract="0.89780207"
                           z3="8.37639"
                           zFract="0.34896954"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58613"
                           xFract="0.89578581"
                           y3="5.77778"
                           yFract="0.6441054"
                           z3="8.37052"
                           zFract="0.34869963"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85644"
                           xFract="0.89211207"
                           y3="8.0552"
                           yFract="0.89799158"
                           z3="8.45591"
                           zFract="0.3452567"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.32872"
                           xFract="0.21412265"
                           y3="1.93849"
                           yFract="0.21610236"
                           z3="9.92258"
                           zFract="0.45500303"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.18106"
                           xFract="0.72103196"
                           y3="6.47889"
                           yFract="0.72226496"
                           z3="10.57986"
                           zFract="0.45575252"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.38348"
                           xFract="0.502126"
                           y3="3.81038"
                           yFract="0.42478016"
                           z3="10.28629"
                           zFract="0.45732549"/>
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                           id="a68"
                           x3="5.97134"
                           xFract="0.21181484"
                           y3="6.58013"
                           yFract="0.73355116"
                           z3="8.92363"
                           zFract="0.39252558"/>
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                  <formula concise="HCu64I3">
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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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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           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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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.07898"
                           xFract="0.07063114"
                           y3="0.60629"
                           yFract="0.06758905"
                           z3="5.38258"
                           zFract="0.24966046"/>
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                           xFract="0.06964174"
                           y3="2.85894"
                           yFract="0.31871388"
                           z3="5.51058"
                           zFract="0.24822887"/>
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                           x3="3.64483"
                           xFract="0.3172951"
                           y3="0.63083"
                           yFract="0.07032476"
                           z3="5.51771"
                           zFract="0.24858701"/>
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                           x3="4.94428"
                           xFract="0.31875491"
                           y3="2.86653"
                           yFract="0.31956001"
                           z3="5.70316"
                           zFract="0.24984746"/>
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                           x3="2.18428"
                           xFract="0.1403891"
                           y3="1.27412"
                           yFract="0.14203856"
                           z3="7.57276"
                           zFract="0.34862185"/>
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                           xFract="0.1420522"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.73471"
                           zFract="0.34859809"/>
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                           id="a15"
                           x3="4.81736"
                           xFract="0.39469076"
                           y3="1.27815"
                           yFract="0.14248783"
                           z3="7.73499"
                           zFract="0.34866641"/>
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                           xFract="0.39432826"
                           y3="3.52012"
                           yFract="0.39242205"
                           z3="7.88481"
                           zFract="0.34828045"/>
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                           x3="5.1870"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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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="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.10314"
                           yFract="0.56889671"
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                           y3="7.3448"
                           yFract="0.81879638"
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                           zFract="0.24718985"/>
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                           xFract="0.31937517"
                           y3="5.08941"
                           yFract="0.56736609"
                           z3="5.8407"
                           zFract="0.24891669"/>
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                           xFract="0.31930232"
                           y3="7.32552"
                           yFract="0.81664705"
                           z3="5.99751"
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                           xFract="0.14113892"
                           y3="5.8102"
                           yFract="0.64771957"
                           z3="7.88675"
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                           xFract="0.1413914"
                           y3="8.02992"
                           yFract="0.89517337"
                           z3="8.04785"
                           zFract="0.34851056"/>
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                           xFract="0.39027384"
                           y3="5.79644"
                           yFract="0.64618561"
                           z3="8.14193"
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                           xFract="0.39307444"
                           y3="8.02166"
                           yFract="0.89425255"
                           z3="8.12148"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="3.75345"
                           yFract="0.41843362"
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                           xFract="0.74343314"
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                           yFract="0.24343384"
                           z3="3.80624"
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                           yFract="0.49343384"
                           z3="3.96452"
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                  <formula concise="HCu64I3">
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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"/>
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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"
                           zFract="0.1500041"/>
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                           y3="4.42622"
                           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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                           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="1.07787"
                           xFract="0.07053772"
                           y3="0.60604"
                           yFract="0.06756118"
                           z3="5.3828"
                           zFract="0.24967445"/>
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                           x3="2.36281"
                           xFract="0.06968756"
                           y3="2.85808"
                           yFract="0.31861801"
                           z3="5.51123"
                           zFract="0.24826101"/>
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                           x3="3.64337"
                           xFract="0.31716951"
                           y3="0.63055"
                           yFract="0.07029355"
                           z3="5.51751"
                           zFract="0.24858226"/>
                     <atom elementType="Cu"
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                           x3="4.9441"
                           xFract="0.31881748"
                           y3="2.86509"
                           yFract="0.31939948"
                           z3="5.7042"
                           zFract="0.24989942"/>
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                           x3="2.18327"
                           xFract="0.14041808"
                           y3="1.27184"
                           yFract="0.14178439"
                           z3="7.57202"
                           zFract="0.34859368"/>
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                           x3="3.51466"
                           xFract="0.14198556"
                           y3="3.5612"
                           yFract="0.39700164"
                           z3="7.73453"
                           zFract="0.34859073"/>
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                           id="a15"
                           x3="4.81702"
                           xFract="0.39475896"
                           y3="1.27633"
                           yFract="0.14228493"
                           z3="7.73491"
                           zFract="0.34866666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10129"
                           xFract="0.39430327"
                           y3="3.5201"
                           yFract="0.39241982"
                           z3="7.88557"
                           zFract="0.3483171"/>
                     <atom elementType="Cu"
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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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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           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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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63416"
                           xFract="0.06797963"
                           y3="5.10191"
                           yFract="0.56875959"
                           z3="5.73547"
                           zFract="0.2514179"/>
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                           x3="4.91735"
                           xFract="0.06745509"
                           y3="7.34504"
                           yFract="0.81882313"
                           z3="5.80251"
                           zFract="0.24712987"/>
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                           x3="6.22882"
                           xFract="0.31956311"
                           y3="5.08801"
                           yFract="0.56721002"
                           z3="5.8399"
                           zFract="0.24887802"/>
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                           x3="7.51268"
                           xFract="0.31941653"
                           y3="7.3255"
                           yFract="0.81664482"
                           z3="5.99594"
                           zFract="0.24879379"/>
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                           xFract="0.14137077"
                           y3="5.80975"
                           yFract="0.6476694"
                           z3="7.88582"
                           zFract="0.34825972"/>
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                           xFract="0.14154425"
                           y3="8.0295"
                           yFract="0.89512655"
                           z3="8.0459"
                           zFract="0.34841545"/>
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                           xFract="0.3906828"
                           y3="5.79341"
                           yFract="0.64584783"
                           z3="8.13757"
                           zFract="0.35274184"/>
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                           xFract="0.39320625"
                           y3="8.02047"
                           yFract="0.89411989"
                           z3="8.12021"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
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                           id="a40"
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                           yFract="0.49343384"
                           z3="4.1228"
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                           x3="6.21164"
                           xFract="0.56647134"
                           y3="0.6118"
                           yFract="0.0682033"
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                           x3="7.51938"
                           xFract="0.56750027"
                           y3="2.86969"
                           yFract="0.31991229"
                           z3="5.83256"
                           zFract="0.24851286"/>
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                           x3="8.81506"
                           xFract="0.8174428"
                           y3="0.62417"
                           yFract="0.06958231"
                           z3="5.8208"
                           zFract="0.24796994"/>
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                           x3="10.09289"
                           xFract="0.81604584"
                           y3="2.87368"
                           yFract="0.32035709"
                           z3="5.99426"
                           zFract="0.24870439"/>
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                           x3="7.42034"
                           xFract="0.64565078"
                           y3="1.28996"
                           yFract="0.1438044"
                           z3="7.84347"
                           zFract="0.34625054"/>
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                           x3="8.73099"
                           xFract="0.6486597"
                           y3="3.51726"
                           yFract="0.39210322"
                           z3="8.04657"
                           zFract="0.34832489"/>
                     <atom elementType="Cu"
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                           x3="9.98384"
                           xFract="0.89386457"
                           y3="1.2825"
                           yFract="0.14297276"
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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"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" 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"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="HCu64I3">
                     <atomArray count="1 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.32">
                  <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="1.07816"
                           xFract="0.07059019"
                           y3="0.6056"
                           yFract="0.06751213"
                           z3="5.38145"
                           zFract="0.2496107"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36235"
                           xFract="0.06967863"
                           y3="2.85744"
                           yFract="0.31854666"
                           z3="5.51147"
                           zFract="0.24827472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64371"
                           xFract="0.31728734"
                           y3="0.62902"
                           yFract="0.07012298"
                           z3="5.51779"
                           zFract="0.24859704"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94512"
                           xFract="0.31905213"
                           y3="2.86264"
                           yFract="0.31912636"
                           z3="5.70529"
                           zFract="0.24995196"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18372"
                           xFract="0.14055876"
                           y3="1.27009"
                           yFract="0.1415893"
                           z3="7.57135"
                           zFract="0.34856371"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5151"
                           xFract="0.1420753"
                           y3="3.56035"
                           yFract="0.39690688"
                           z3="7.73583"
                           zFract="0.34865218"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81598"
                           xFract="0.39476727"
                           y3="1.27437"
                           yFract="0.14206643"
                           z3="7.73501"
                           zFract="0.34867765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10004"
                           xFract="0.39427462"
                           y3="3.51844"
                           yFract="0.39223477"
                           z3="7.88525"
                           zFract="0.34830839"/>
                     <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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63351"
                           xFract="0.06799455"
                           y3="5.10051"
                           yFract="0.56860352"
                           z3="5.73453"
                           zFract="0.25137779"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91689"
                           xFract="0.06736786"
                           y3="7.34581"
                           yFract="0.81890897"
                           z3="5.80133"
                           zFract="0.24707428"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2293"
                           xFract="0.31970947"
                           y3="5.08621"
                           yFract="0.56700936"
                           z3="5.83842"
                           zFract="0.24880986"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5142"
                           xFract="0.31961232"
                           y3="7.32462"
                           yFract="0.81654671"
                           z3="5.99313"
                           zFract="0.24865839"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80164"
                           xFract="0.14157027"
                           y3="5.80896"
                           yFract="0.64758134"
                           z3="7.88352"
                           zFract="0.34814795"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07771"
                           xFract="0.14179961"
                           y3="8.02612"
                           yFract="0.89474975"
                           z3="8.04548"
                           zFract="0.34839928"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37075"
                           xFract="0.39090054"
                           y3="5.79116"
                           yFract="0.645597"
                           z3="8.13486"
                           zFract="0.35261505"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67606"
                           xFract="0.39334052"
                           y3="8.01941"
                           yFract="0.89400172"
                           z3="8.11985"
                           zFract="0.34441943"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21223"
                           xFract="0.56660612"
                           y3="0.6104"
                           yFract="0.06804723"
                           z3="5.71936"
                           zFract="0.25072058"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51992"
                           xFract="0.56763354"
                           y3="2.86823"
                           yFract="0.31974953"
                           z3="5.83351"
                           zFract="0.24855853"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81456"
                           xFract="0.81739669"
                           y3="0.62413"
                           yFract="0.06957785"
                           z3="5.82192"
                           zFract="0.24802426"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09216"
                           xFract="0.8160408"
                           y3="2.8725"
                           yFract="0.32022555"
                           z3="5.9938"
                           zFract="0.24868677"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42038"
                           xFract="0.64565187"
                           y3="1.29001"
                           yFract="0.14380998"
                           z3="7.84429"
                           zFract="0.34628901"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73073"
                           xFract="0.64871176"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="8.04594"
                           zFract="0.34829826"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98377"
                           xFract="0.89391223"
                           y3="1.28152"
                           yFract="0.14286351"
                           z3="7.99296"
                           zFract="0.34591622"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27706"
                           xFract="0.89433289"
                           y3="3.52521"
                           yFract="0.39298949"
                           z3="8.12467"
                           zFract="0.34464728"/>
                     <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"
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                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <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="1.07829"
                           xFract="0.07061331"
                           y3="0.60541"
                           yFract="0.06749095"
                           z3="5.38087"
                           zFract="0.2495833"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36215"
                           xFract="0.06967485"
                           y3="2.85716"
                           yFract="0.31851545"
                           z3="5.51158"
                           zFract="0.24828096"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64385"
                           xFract="0.31733808"
                           y3="0.62835"
                           yFract="0.07004829"
                           z3="5.51792"
                           zFract="0.24860388"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94557"
                           xFract="0.31915449"
                           y3="2.86158"
                           yFract="0.31900819"
                           z3="5.70577"
                           zFract="0.24997506"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18392"
                           xFract="0.1406203"
                           y3="1.26933"
                           yFract="0.14150458"
                           z3="7.57106"
                           zFract="0.34855073"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5153"
                           xFract="0.14211462"
                           y3="3.55999"
                           yFract="0.39686675"
                           z3="7.73639"
                           zFract="0.3486786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81553"
                           xFract="0.39477097"
                           y3="1.27352"
                           yFract="0.14197168"
                           z3="7.73505"
                           zFract="0.34868225"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0995"
                           xFract="0.39426296"
                           y3="3.51771"
                           yFract="0.39215339"
                           z3="7.88511"
                           zFract="0.34830456"/>
                     <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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63322"
                           xFract="0.06800039"
                           y3="5.0999"
                           yFract="0.56853551"
                           z3="5.73412"
                           zFract="0.25136031"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91669"
                           xFract="0.06733021"
                           y3="7.34614"
                           yFract="0.81894576"
                           z3="5.80082"
                           zFract="0.24705026"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2295"
                           xFract="0.31977267"
                           y3="5.08542"
                           yFract="0.56692129"
                           z3="5.83778"
                           zFract="0.24878043"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51486"
                           xFract="0.31969778"
                           y3="7.32423"
                           yFract="0.81650324"
                           z3="5.99191"
                           zFract="0.24859961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80235"
                           xFract="0.14165778"
                           y3="5.80862"
                           yFract="0.64754343"
                           z3="7.88252"
                           zFract="0.34809932"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07802"
                           xFract="0.14191121"
                           y3="8.02465"
                           yFract="0.89458588"
                           z3="8.0453"
                           zFract="0.34839235"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37116"
                           xFract="0.39099459"
                           y3="5.79018"
                           yFract="0.64548775"
                           z3="8.13368"
                           zFract="0.35255987"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67641"
                           xFract="0.39339989"
                           y3="8.01895"
                           yFract="0.89395044"
                           z3="8.1197"
                           zFract="0.34441211"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21248"
                           xFract="0.56666416"
                           y3="0.60979"
                           yFract="0.06797923"
                           z3="5.71908"
                           zFract="0.25070768"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52015"
                           xFract="0.56769132"
                           y3="2.86759"
                           yFract="0.31967818"
                           z3="5.83393"
                           zFract="0.24857874"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81434"
                           xFract="0.81737653"
                           y3="0.62411"
                           yFract="0.06957562"
                           z3="5.8224"
                           zFract="0.24804756"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09185"
                           xFract="0.81603916"
                           y3="2.87199"
                           yFract="0.32016869"
                           z3="5.9936"
                           zFract="0.24867909"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42039"
                           xFract="0.64565173"
                           y3="1.29003"
                           yFract="0.14381221"
                           z3="7.84465"
                           zFract="0.34630592"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73062"
                           xFract="0.648735"
                           y3="3.51526"
                           yFract="0.39188026"
                           z3="8.04567"
                           zFract="0.34828686"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98373"
                           xFract="0.89393224"
                           y3="1.28109"
                           yFract="0.14281558"
                           z3="7.99317"
                           zFract="0.34592696"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2767"
                           xFract="0.89434585"
                           y3="3.52435"
                           yFract="0.39289361"
                           z3="8.12427"
                           zFract="0.3446309"/>
                     <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="8.80064"
                           xFract="0.56670142"
                           y3="5.1144"
                           yFract="0.57015197"
                           z3="6.04846"
                           zFract="0.25124645"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11283"
                           xFract="0.56999803"
                           y3="7.3392"
                           yFract="0.81817209"
                           z3="6.15719"
                           zFract="0.24887102"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39714"
                           xFract="0.81805517"
                           y3="5.10784"
                           yFract="0.56942066"
                           z3="6.15522"
                           zFract="0.24879886"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67905"
                           xFract="0.81813712"
                           y3="7.33782"
                           yFract="0.81801825"
                           z3="6.31147"
                           zFract="0.24874271"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96915"
                           xFract="0.6426062"
                           y3="5.78157"
                           yFract="0.64452791"
                           z3="8.20829"
                           zFract="0.34859555"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27386"
                           xFract="0.64278637"
                           y3="8.04947"
                           yFract="0.8973528"
                           z3="8.37532"
                           zFract="0.34891855"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58589"
                           xFract="0.89585757"
                           y3="5.77607"
                           yFract="0.64391477"
                           z3="8.37283"
                           zFract="0.3488121"/>
                     <atom elementType="Cu"
                           id="a64"
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                           xFract="0.89241543"
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                     <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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <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="1.07916"
                           xFract="0.07074627"
                           y3="0.60453"
                           yFract="0.06739285"
                           z3="5.38098"
                           zFract="0.24958744"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36261"
                           xFract="0.06975874"
                           y3="2.85645"
                           yFract="0.3184363"
                           z3="5.51121"
                           zFract="0.24826337"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64505"
                           xFract="0.31751849"
                           y3="0.62719"
                           yFract="0.06991898"
                           z3="5.51771"
                           zFract="0.24859245"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94572"
                           xFract="0.31922729"
                           y3="2.86053"
                           yFract="0.31889113"
                           z3="5.70541"
                           zFract="0.24995941"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18404"
                           xFract="0.14068632"
                           y3="1.26835"
                           yFract="0.14139532"
                           z3="7.57014"
                           zFract="0.34850864"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51529"
                           xFract="0.14214975"
                           y3="3.55934"
                           yFract="0.39679429"
                           z3="7.73687"
                           zFract="0.34870235"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81523"
                           xFract="0.39480028"
                           y3="1.27247"
                           yFract="0.14185462"
                           z3="7.73497"
                           zFract="0.3486811"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09826"
                           xFract="0.39422251"
                           y3="3.51628"
                           yFract="0.39199397"
                           z3="7.88367"
                           zFract="0.34824263"/>
                     <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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63312"
                           xFract="0.06804459"
                           y3="5.09893"
                           yFract="0.56842738"
                           z3="5.73386"
                           zFract="0.25134996"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91711"
                           xFract="0.06740579"
                           y3="7.34551"
                           yFract="0.81887553"
                           z3="5.80112"
                           zFract="0.24706424"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22889"
                           xFract="0.3197498"
                           y3="5.08477"
                           yFract="0.56684882"
                           z3="5.83701"
                           zFract="0.24874697"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51486"
                           xFract="0.31973554"
                           y3="7.32355"
                           yFract="0.81642743"
                           z3="5.99161"
                           zFract="0.2485866"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80181"
                           xFract="0.14167333"
                           y3="5.8074"
                           yFract="0.64740743"
                           z3="7.88076"
                           zFract="0.34801993"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07843"
                           xFract="0.14196139"
                           y3="8.02446"
                           yFract="0.89456469"
                           z3="8.04462"
                           zFract="0.34835942"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37178"
                           xFract="0.39113171"
                           y3="5.78879"
                           yFract="0.64533279"
                           z3="8.13269"
                           zFract="0.35251373"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67601"
                           xFract="0.39345674"
                           y3="8.01723"
                           yFract="0.8937587"
                           z3="8.1201"
                           zFract="0.344435"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2134"
                           xFract="0.56681639"
                           y3="0.60865"
                           yFract="0.06785214"
                           z3="5.71888"
                           zFract="0.2506975"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51994"
                           xFract="0.56770156"
                           y3="2.86704"
                           yFract="0.31961687"
                           z3="5.83308"
                           zFract="0.24854018"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81469"
                           xFract="0.81744368"
                           y3="0.62351"
                           yFract="0.06950873"
                           z3="5.82258"
                           zFract="0.24805604"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09198"
                           xFract="0.81613447"
                           y3="2.8705"
                           yFract="0.32000259"
                           z3="5.99296"
                           zFract="0.24865103"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42081"
                           xFract="0.64572287"
                           y3="1.28948"
                           yFract="0.14375089"
                           z3="7.8460"
                           zFract="0.34636928"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73082"
                           xFract="0.64880875"
                           y3="3.51428"
                           yFract="0.39177101"
                           z3="8.04509"
                           zFract="0.34826058"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98391"
                           xFract="0.89404515"
                           y3="1.27937"
                           yFract="0.14262383"
                           z3="7.99258"
                           zFract="0.34590149"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27655"
                           xFract="0.89440743"
                           y3="3.52298"
                           yFract="0.39274089"
                           z3="8.12435"
                           zFract="0.34463739"/>
                     <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="8.80139"
                           xFract="0.56680557"
                           y3="5.11383"
                           yFract="0.57008843"
                           z3="6.04825"
                           zFract="0.25123533"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11315"
                           xFract="0.57006728"
                           y3="7.33851"
                           yFract="0.81809517"
                           z3="6.15729"
                           zFract="0.24887597"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39731"
                           xFract="0.81813379"
                           y3="5.10672"
                           yFract="0.5692958"
                           z3="6.15517"
                           zFract="0.24879788"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67852"
                           xFract="0.81814031"
                           y3="7.33684"
                           yFract="0.817909"
                           z3="6.31165"
                           zFract="0.24875436"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9691"
                           xFract="0.6427141"
                           y3="5.77954"
                           yFract="0.6443016"
                           z3="8.20839"
                           zFract="0.3486038"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27413"
                           xFract="0.64287189"
                           y3="8.0484"
                           yFract="0.89723352"
                           z3="8.37458"
                           zFract="0.34888466"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58664"
                           xFract="0.89597561"
                           y3="5.77525"
                           yFract="0.64382335"
                           z3="8.37262"
                           zFract="0.3488014"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85811"
                           xFract="0.89250617"
                           y3="8.05101"
                           yFract="0.89752448"
                           z3="8.45768"
                           zFract="0.34534233"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.31347"
                           xFract="0.21290285"
                           y3="1.93391"
                           yFract="0.21559178"
                           z3="9.92047"
                           zFract="0.4549552"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.16182"
                           xFract="0.71926265"
                           y3="6.47726"
                           yFract="0.72208324"
                           z3="10.57695"
                           zFract="0.45567356"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.36287"
                           xFract="0.50441797"
                           y3="3.73323"
                           yFract="0.4161795"
                           z3="10.28051"
                           zFract="0.45724128"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99226"
                           xFract="0.21448067"
                           y3="6.56854"
                           yFract="0.73225911"
                           z3="8.91583"
                           zFract="0.39211681"/>
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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"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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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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                           y3="1.51089"
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                           yFract="0.41843362"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.60433"
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                           yFract="0.31841734"
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                           y3="0.62693"
                           yFract="0.06988999"
                           z3="5.51766"
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                           yFract="0.31886438"
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                           yFract="0.1413708"
                           z3="7.56993"
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                           yFract="0.39677868"
                           z3="7.73698"
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                           yFract="0.14182787"
                           z3="7.73495"
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                           z3="1.74864"
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                           y3="7.3234"
                           yFract="0.81641071"
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                           yFract="0.89456023"
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <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="1.07975"
                           xFract="0.07083662"
                           y3="0.60393"
                           yFract="0.06732596"
                           z3="5.38106"
                           zFract="0.24959051"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36292"
                           xFract="0.06981592"
                           y3="2.85596"
                           yFract="0.31838167"
                           z3="5.51096"
                           zFract="0.2482515"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64587"
                           xFract="0.31764163"
                           y3="0.6264"
                           yFract="0.06983091"
                           z3="5.51756"
                           zFract="0.24858434"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94583"
                           xFract="0.31927736"
                           y3="2.85982"
                           yFract="0.31881198"
                           z3="5.70516"
                           zFract="0.24994849"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18413"
                           xFract="0.14073222"
                           y3="1.26768"
                           yFract="0.14132063"
                           z3="7.5695"
                           zFract="0.34847933"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51528"
                           xFract="0.14217322"
                           y3="3.5589"
                           yFract="0.39674524"
                           z3="7.7372"
                           zFract="0.34871867"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81502"
                           xFract="0.39481996"
                           y3="1.27175"
                           yFract="0.14177436"
                           z3="7.73492"
                           zFract="0.34868055"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09741"
                           xFract="0.39419476"
                           y3="3.5153"
                           yFract="0.39188472"
                           z3="7.88269"
                           zFract="0.34820052"/>
                     <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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63304"
                           xFract="0.0680735"
                           y3="5.09827"
                           yFract="0.5683538"
                           z3="5.73367"
                           zFract="0.25134234"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9174"
                           xFract="0.06745826"
                           y3="7.34507"
                           yFract="0.81882648"
                           z3="5.80133"
                           zFract="0.24707404"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22846"
                           xFract="0.31973267"
                           y3="5.08433"
                           yFract="0.56679977"
                           z3="5.83647"
                           zFract="0.24872348"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51486"
                           xFract="0.31976109"
                           y3="7.32309"
                           yFract="0.81637615"
                           z3="5.99141"
                           zFract="0.24857794"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80144"
                           xFract="0.14168421"
                           y3="5.80656"
                           yFract="0.64731378"
                           z3="7.87956"
                           zFract="0.34796582"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07871"
                           xFract="0.14199512"
                           y3="8.02434"
                           yFract="0.89455132"
                           z3="8.04415"
                           zFract="0.34833665"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3722"
                           xFract="0.39122562"
                           y3="5.78783"
                           yFract="0.64522577"
                           z3="8.13201"
                           zFract="0.35248206"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67574"
                           xFract="0.39349617"
                           y3="8.01605"
                           yFract="0.89362715"
                           z3="8.12037"
                           zFract="0.34445048"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21403"
                           xFract="0.56692005"
                           y3="0.60788"
                           yFract="0.0677663"
                           z3="5.71875"
                           zFract="0.25069084"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5198"
                           xFract="0.56770913"
                           y3="2.86666"
                           yFract="0.3195745"
                           z3="5.83251"
                           zFract="0.24851435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81493"
                           xFract="0.81748965"
                           y3="0.6231"
                           yFract="0.06946302"
                           z3="5.82271"
                           zFract="0.24806216"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09208"
                           xFract="0.81620133"
                           y3="2.86947"
                           yFract="0.31988776"
                           z3="5.99251"
                           zFract="0.24863124"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42109"
                           xFract="0.64577104"
                           y3="1.2891"
                           yFract="0.14370853"
                           z3="7.84692"
                           zFract="0.34641248"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73095"
                           xFract="0.64885852"
                           y3="3.51361"
                           yFract="0.39169632"
                           z3="8.0447"
                           zFract="0.34824293"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98403"
                           xFract="0.89412172"
                           y3="1.2782"
                           yFract="0.1424934"
                           z3="7.99218"
                           zFract="0.34588424"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27645"
                           xFract="0.89444941"
                           y3="3.52205"
                           yFract="0.39263721"
                           z3="8.12441"
                           zFract="0.34464206"/>
                     <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"
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                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           id="a55"
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                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           x3="8.8019"
                           xFract="0.56687653"
                           y3="5.11344"
                           yFract="0.57004495"
                           z3="6.0481"
                           zFract="0.25122744"/>
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                           xFract="0.57011465"
                           y3="7.33804"
                           yFract="0.81804277"
                           z3="6.15736"
                           zFract="0.24887942"/>
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                           xFract="0.81818719"
                           y3="5.10595"
                           yFract="0.56920997"
                           z3="6.15513"
                           zFract="0.24879697"/>
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                           xFract="0.81814272"
                           y3="7.33617"
                           yFract="0.81783431"
                           z3="6.31177"
                           zFract="0.24876218"/>
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                           x3="9.96907"
                           xFract="0.64278839"
                           y3="5.77815"
                           yFract="0.64414664"
                           z3="8.20845"
                           zFract="0.34860904"/>
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                           xFract="0.64293135"
                           y3="8.04766"
                           yFract="0.89715102"
                           z3="8.37407"
                           zFract="0.34886131"/>
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                           xFract="0.896056"
                           y3="5.77469"
                           yFract="0.64376093"
                           z3="8.37247"
                           zFract="0.34879379"/>
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                           xFract="0.89256814"
                           y3="8.05066"
                           yFract="0.89748546"
                           z3="8.45737"
                           zFract="0.34532703"/>
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                           xFract="0.21269358"
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                           xFract="0.50477923"
                           y3="3.72145"
                           yFract="0.41486627"
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                           xFract="0.21481723"
                           y3="6.56657"
                           yFract="0.7320395"
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="HCu64I3">
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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"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           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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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           y3="4.42622"
                           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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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.08071"
                           xFract="0.07097884"
                           y3="0.60304"
                           yFract="0.06722674"
                           z3="5.38132"
                           zFract="0.24960149"/>
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                           xFract="0.0699378"
                           y3="2.85521"
                           yFract="0.31829806"
                           z3="5.51075"
                           zFract="0.24824046"/>
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                           x3="3.64671"
                           xFract="0.31776059"
                           y3="0.62572"
                           yFract="0.0697551"
                           z3="5.51724"
                           zFract="0.24856796"/>
                     <atom elementType="Cu"
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                           x3="4.94495"
                           xFract="0.31919118"
                           y3="2.85984"
                           yFract="0.31881421"
                           z3="5.70374"
                           zFract="0.24988404"/>
                     <atom elementType="Cu"
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                           x3="2.18421"
                           xFract="0.14076495"
                           y3="1.26723"
                           yFract="0.14127047"
                           z3="7.56864"
                           zFract="0.3484393"/>
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                           id="a14"
                           x3="3.51442"
                           xFract="0.14213895"
                           y3="3.55802"
                           yFract="0.39664714"
                           z3="7.73642"
                           zFract="0.34868585"/>
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                           id="a15"
                           x3="4.81535"
                           xFract="0.39489296"
                           y3="1.27101"
                           yFract="0.14169186"
                           z3="7.73426"
                           zFract="0.34864971"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09746"
                           xFract="0.39421459"
                           y3="3.51503"
                           yFract="0.39185462"
                           z3="7.88121"
                           zFract="0.34813104"/>
                     <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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           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="a25"
                           x3="3.63319"
                           xFract="0.06812576"
                           y3="5.09759"
                           yFract="0.56827799"
                           z3="5.73361"
                           zFract="0.25134021"/>
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                           xFract="0.06756922"
                           y3="7.34389"
                           yFract="0.81869493"
                           z3="5.80175"
                           zFract="0.24709446"/>
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                           x3="6.22821"
                           xFract="0.31970128"
                           y3="5.08446"
                           yFract="0.56681427"
                           z3="5.83659"
                           zFract="0.24872964"/>
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                           id="a28"
                           x3="7.51431"
                           xFract="0.31972791"
                           y3="7.32273"
                           yFract="0.81633602"
                           z3="5.99274"
                           zFract="0.24864284"/>
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                           x3="4.80226"
                           xFract="0.14177625"
                           y3="5.80633"
                           yFract="0.64728814"
                           z3="7.88112"
                           zFract="0.34803739"/>
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                           xFract="0.14205975"
                           y3="8.02295"
                           yFract="0.89439636"
                           z3="8.0451"
                           zFract="0.34838414"/>
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                           x3="7.37135"
                           xFract="0.39120787"
                           y3="5.78667"
                           yFract="0.64509645"
                           z3="8.13192"
                           zFract="0.3524822"/>
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                           x3="8.67543"
                           xFract="0.39355228"
                           y3="8.0145"
                           yFract="0.89345436"
                           z3="8.12078"
                           zFract="0.3444733"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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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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                           id="a38"
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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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                           id="a40"
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                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.56695125"
                           y3="0.60838"
                           yFract="0.06782204"
                           z3="5.71994"
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                           x3="7.51941"
                           xFract="0.56768142"
                           y3="2.86648"
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="HCu64I3">
                     <atomArray count="1 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.41">
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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"/>
                     <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"
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                           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="1.08137"
                           xFract="0.07107707"
                           y3="0.60242"
                           yFract="0.06715762"
                           z3="5.3815"
                           zFract="0.24960911"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36433"
                           xFract="0.07002218"
                           y3="2.8547"
                           yFract="0.31824121"
                           z3="5.51061"
                           zFract="0.24823304"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6473"
                           xFract="0.31784372"
                           y3="0.62525"
                           yFract="0.06970271"
                           z3="5.51701"
                           zFract="0.2485562"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94434"
                           xFract="0.31913166"
                           y3="2.85985"
                           yFract="0.31881533"
                           z3="5.70275"
                           zFract="0.24983911"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18426"
                           xFract="0.14078699"
                           y3="1.26692"
                           yFract="0.14123591"
                           z3="7.56804"
                           zFract="0.34841138"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51383"
                           xFract="0.14211524"
                           y3="3.55742"
                           yFract="0.39658025"
                           z3="7.73587"
                           zFract="0.34866262"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81558"
                           xFract="0.39494351"
                           y3="1.2705"
                           yFract="0.14163501"
                           z3="7.7338"
                           zFract="0.34862821"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09749"
                           xFract="0.39422749"
                           y3="3.51485"
                           yFract="0.39183456"
                           z3="7.88017"
                           zFract="0.34808222"/>
                     <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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6333"
                           xFract="0.0681625"
                           y3="5.09712"
                           yFract="0.5682256"
                           z3="5.73357"
                           zFract="0.25133879"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91819"
                           xFract="0.06764513"
                           y3="7.34308"
                           yFract="0.81860463"
                           z3="5.80205"
                           zFract="0.24710903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22803"
                           xFract="0.31967888"
                           y3="5.08455"
                           yFract="0.5668243"
                           z3="5.83668"
                           zFract="0.24873426"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51393"
                           xFract="0.31970506"
                           y3="7.32248"
                           yFract="0.81630815"
                           z3="5.99366"
                           zFract="0.24868773"/>
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                           id="a29"
                           x3="4.80282"
                           xFract="0.14183982"
                           y3="5.80616"
                           yFract="0.64726919"
                           z3="7.88221"
                           zFract="0.34808745"/>
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                           id="a30"
                           x3="6.07849"
                           xFract="0.14210491"
                           y3="8.02198"
                           yFract="0.89428822"
                           z3="8.04576"
                           zFract="0.34841714"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37076"
                           xFract="0.39119582"
                           y3="5.78586"
                           yFract="0.64500615"
                           z3="8.13187"
                           zFract="0.3524829"/>
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                           id="a32"
                           x3="8.67522"
                           xFract="0.39359195"
                           y3="8.01342"
                           yFract="0.89333396"
                           z3="8.12107"
                           zFract="0.34448938"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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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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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21505"
                           xFract="0.56697145"
                           y3="0.60873"
                           yFract="0.06786106"
                           z3="5.72077"
                           zFract="0.25078171"/>
                     <atom elementType="Cu"
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                           x3="7.51913"
                           xFract="0.56766102"
                           y3="2.86636"
                           yFract="0.31954106"
                           z3="5.83042"
                           zFract="0.24841824"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81539"
                           xFract="0.8176324"
                           y3="0.62133"
                           yFract="0.06926571"
                           z3="5.82124"
                           zFract="0.24799448"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09338"
                           xFract="0.81641473"
                           y3="2.86789"
                           yFract="0.31971162"
                           z3="5.99253"
                           zFract="0.24863107"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42146"
                           xFract="0.6459162"
                           y3="1.28713"
                           yFract="0.14348891"
                           z3="7.84851"
                           zFract="0.34648967"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73078"
                           xFract="0.64886264"
                           y3="3.51324"
                           yFract="0.39165507"
                           z3="8.04452"
                           zFract="0.34823555"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98495"
                           xFract="0.89431339"
                           y3="1.27635"
                           yFract="0.14228716"
                           z3="7.99079"
                           zFract="0.34581914"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27763"
                           xFract="0.89462789"
                           y3="3.52089"
                           yFract="0.39250789"
                           z3="8.12509"
                           zFract="0.34467265"/>
                     <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"
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                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <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"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" 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"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <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="1.08165"
                           xFract="0.07114079"
                           y3="0.60176"
                           yFract="0.06708405"
                           z3="5.38109"
                           zFract="0.24959007"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36384"
                           xFract="0.07000814"
                           y3="2.8541"
                           yFract="0.31817432"
                           z3="5.5102"
                           zFract="0.24821612"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64762"
                           xFract="0.31793185"
                           y3="0.62422"
                           yFract="0.06958788"
                           z3="5.51717"
                           zFract="0.24856454"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94402"
                           xFract="0.31907851"
                           y3="2.86025"
                           yFract="0.31885992"
                           z3="5.70197"
                           zFract="0.24980259"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18471"
                           xFract="0.14091101"
                           y3="1.26547"
                           yFract="0.14107426"
                           z3="7.56748"
                           zFract="0.3483861"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51374"
                           xFract="0.14215985"
                           y3="3.55646"
                           yFract="0.39647323"
                           z3="7.73453"
                           zFract="0.3486013"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81524"
                           xFract="0.39492064"
                           y3="1.27032"
                           yFract="0.14161494"
                           z3="7.73321"
                           zFract="0.34860168"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09752"
                           xFract="0.39424482"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="7.87787"
                           zFract="0.34797412"/>
                     <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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63362"
                           xFract="0.06815844"
                           y3="5.09775"
                           yFract="0.56829583"
                           z3="5.73475"
                           zFract="0.25139245"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91767"
                           xFract="0.06765261"
                           y3="7.34204"
                           yFract="0.81848869"
                           z3="5.8022"
                           zFract="0.24711934"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22782"
                           xFract="0.31966303"
                           y3="5.08447"
                           yFract="0.56681538"
                           z3="5.83709"
                           zFract="0.24875433"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51369"
                           xFract="0.31968464"
                           y3="7.32243"
                           yFract="0.81630257"
                           z3="5.99447"
                           zFract="0.2487267"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8008"
                           xFract="0.14171952"
                           y3="5.80481"
                           yFract="0.64711869"
                           z3="7.88454"
                           zFract="0.34820539"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07828"
                           xFract="0.14212348"
                           y3="8.02128"
                           yFract="0.89421019"
                           z3="8.04796"
                           zFract="0.34852265"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3708"
                           xFract="0.39129964"
                           y3="5.78406"
                           yFract="0.64480549"
                           z3="8.1319"
                           zFract="0.3524872"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67533"
                           xFract="0.39364034"
                           y3="8.01274"
                           yFract="0.89325815"
                           z3="8.12197"
                           zFract="0.34453263"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21558"
                           xFract="0.56700991"
                           y3="0.60896"
                           yFract="0.0678867"
                           z3="5.72152"
                           zFract="0.25081516"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51978"
                           xFract="0.56775384"
                           y3="2.86582"
                           yFract="0.31948086"
                           z3="5.83059"
                           zFract="0.24842528"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81552"
                           xFract="0.81768551"
                           y3="0.6206"
                           yFract="0.06918433"
                           z3="5.82096"
                           zFract="0.24798212"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09378"
                           xFract="0.81643729"
                           y3="2.86818"
                           yFract="0.31974395"
                           z3="5.99333"
                           zFract="0.24866715"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42203"
                           xFract="0.64596908"
                           y3="1.28717"
                           yFract="0.14349337"
                           z3="7.84869"
                           zFract="0.34649645"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73144"
                           xFract="0.64893976"
                           y3="3.5130"
                           yFract="0.39162832"
                           z3="8.04351"
                           zFract="0.34818643"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98522"
                           xFract="0.89435281"
                           y3="1.27611"
                           yFract="0.14226041"
                           z3="7.98996"
                           zFract="0.34577962"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2780"
                           xFract="0.89468087"
                           y3="3.52058"
                           yFract="0.39247333"
                           z3="8.12437"
                           zFract="0.34463816"/>
                     <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="8.79988"
                           xFract="0.56673069"
                           y3="5.11255"
                           yFract="0.56994573"
                           z3="6.04886"
                           zFract="0.25127059"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11217"
                           xFract="0.57006085"
                           y3="7.33692"
                           yFract="0.81791792"
                           z3="6.15765"
                           zFract="0.24889842"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39787"
                           xFract="0.81828399"
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                           yFract="0.56910294"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I3">
                     <atomArray count="1 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <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="1.08097"
                           xFract="0.0711428"
                           y3="0.60054"
                           yFract="0.06694804"
                           z3="5.3808"
                           zFract="0.2495804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36306"
                           xFract="0.06994773"
                           y3="2.85383"
                           yFract="0.31814422"
                           z3="5.50962"
                           zFract="0.24819148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64773"
                           xFract="0.31799746"
                           y3="0.62323"
                           yFract="0.06947752"
                           z3="5.51734"
                           zFract="0.24857389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94418"
                           xFract="0.31911231"
                           y3="2.85992"
                           yFract="0.31882313"
                           z3="5.70134"
                           zFract="0.24977297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18466"
                           xFract="0.14099892"
                           y3="1.2638"
                           yFract="0.14088809"
                           z3="7.56727"
                           zFract="0.34837913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51399"
                           xFract="0.14225954"
                           y3="3.5551"
                           yFract="0.39632161"
                           z3="7.73376"
                           zFract="0.34856655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81463"
                           xFract="0.39486112"
                           y3="1.27033"
                           yFract="0.14161605"
                           z3="7.7332"
                           zFract="0.34860295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39428734"
                           y3="3.51419"
                           yFract="0.39176098"
                           z3="7.87684"
                           zFract="0.34792562"/>
                     <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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63351"
                           xFract="0.06810672"
                           y3="5.09849"
                           yFract="0.56837833"
                           z3="5.73527"
                           zFract="0.25141605"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91754"
                           xFract="0.06764616"
                           y3="7.34193"
                           yFract="0.81847643"
                           z3="5.80303"
                           zFract="0.24715903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22766"
                           xFract="0.319652"
                           y3="5.08439"
                           yFract="0.56680646"
                           z3="5.83738"
                           zFract="0.2487686"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51355"
                           xFract="0.31968554"
                           y3="7.32217"
                           yFract="0.81627359"
                           z3="5.99479"
                           zFract="0.24874262"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79954"
                           xFract="0.14165048"
                           y3="5.80386"
                           yFract="0.64701279"
                           z3="7.88748"
                           zFract="0.34834924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07752"
                           xFract="0.14218052"
                           y3="8.01893"
                           yFract="0.89394821"
                           z3="8.0504"
                           zFract="0.34864381"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36926"
                           xFract="0.39115411"
                           y3="5.7840"
                           yFract="0.6447988"
                           z3="8.13291"
                           zFract="0.35253937"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67547"
                           xFract="0.39366609"
                           y3="8.01252"
                           yFract="0.89323363"
                           z3="8.12247"
                           zFract="0.34455617"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21559"
                           xFract="0.56703364"
                           y3="0.60855"
                           yFract="0.06784099"
                           z3="5.72139"
                           zFract="0.25080969"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52071"
                           xFract="0.56788372"
                           y3="2.8651"
                           yFract="0.3194006"
                           z3="5.83069"
                           zFract="0.24842851"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81582"
                           xFract="0.81770951"
                           y3="0.62069"
                           yFract="0.06919436"
                           z3="5.82155"
                           zFract="0.24800892"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0936"
                           xFract="0.8163999"
                           y3="2.86854"
                           yFract="0.31978409"
                           z3="5.99273"
                           zFract="0.24863878"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42258"
                           xFract="0.64599392"
                           y3="1.28768"
                           yFract="0.14355023"
                           z3="7.84891"
                           zFract="0.34650438"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73181"
                           xFract="0.6489883"
                           y3="3.51277"
                           yFract="0.39160268"
                           z3="8.04343"
                           zFract="0.34818197"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98544"
                           xFract="0.8944074"
                           y3="1.27551"
                           yFract="0.14219352"
                           z3="7.98939"
                           zFract="0.34575312"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27853"
                           xFract="0.89476264"
                           y3="3.52003"
                           yFract="0.39241202"
                           z3="8.12399"
                           zFract="0.34461963"/>
                     <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="8.79956"
                           xFract="0.56671975"
                           y3="5.11219"
                           yFract="0.5699056"
                           z3="6.04906"
                           zFract="0.25128154"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11262"
                           xFract="0.57011379"
                           y3="7.33675"
                           yFract="0.81789896"
                           z3="6.1579"
                           zFract="0.2489092"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39741"
                           xFract="0.81823286"
                           y3="5.10511"
                           yFract="0.56911632"
                           z3="6.15427"
                           zFract="0.24875785"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67717"
                           xFract="0.81809866"
                           y3="7.33524"
                           yFract="0.81773063"
                           z3="6.31057"
                           zFract="0.24871001"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96943"
                           xFract="0.64298089"
                           y3="5.77531"
                           yFract="0.64383004"
                           z3="8.20841"
                           zFract="0.34861086"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27294"
                           xFract="0.64287181"
                           y3="8.04633"
                           yFract="0.89700276"
                           z3="8.3761"
                           zFract="0.34896322"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58559"
                           xFract="0.89602238"
                           y3="5.77258"
                           yFract="0.6435257"
                           z3="8.37235"
                           zFract="0.34879616"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85675"
                           xFract="0.89254797"
                           y3="8.04789"
                           yFract="0.89717666"
                           z3="8.45588"
                           zFract="0.3452666"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.30167"
                           xFract="0.2120382"
                           y3="1.92894"
                           yFract="0.21503772"
                           z3="9.91771"
                           zFract="0.45486741"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.15275"
                           xFract="0.71900952"
                           y3="6.46603"
                           yFract="0.72083133"
                           z3="10.57507"
                           zFract="0.45562984"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.35653"
                           xFract="0.50665664"
                           y3="3.68188"
                           yFract="0.41045502"
                           z3="10.27703"
                           zFract="0.45718125"/>
                     <atom elementType="H"
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               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-92.38064305</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-92.35884726</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-92.37337779</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1245</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1592090E-03</array>
                  </module>
               </property>
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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="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
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                        x3="3.89871"
                        xFract="0.16843372"
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                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
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                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
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                        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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                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
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                        xFract="0.49343352"
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                        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"/>
                  <atom elementType="Cu"
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                        x3="1.08097"
                        xFract="0.0711428"
                        y3="0.60054"
                        yFract="0.06694804"
                        z3="5.3808"
                        zFract="0.2495804"/>
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                        id="a10"
                        x3="2.36306"
                        xFract="0.06994773"
                        y3="2.85383"
                        yFract="0.31814422"
                        z3="5.50962"
                        zFract="0.24819148"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64773"
                        xFract="0.31799746"
                        y3="0.62323"
                        yFract="0.06947752"
                        z3="5.51734"
                        zFract="0.24857389"/>
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                        id="a12"
                        x3="4.94418"
                        xFract="0.31911231"
                        y3="2.85992"
                        yFract="0.31882313"
                        z3="5.70134"
                        zFract="0.24977297"/>
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                        x3="2.18466"
                        xFract="0.14099892"
                        y3="1.2638"
                        yFract="0.14088809"
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                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a47 a48" 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 a60" order="S"/>
                  <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
               </bondArray>
               <formula concise="HCu64I3">
                  <atomArray count="1 64 3" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4447.657409999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
