<?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">2025-08-21T12:25:22.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05899059"
                        xFract="0.1371177"
                        y3="0.60881149"
                        yFract="0.13574029"
                        z3="5.40690641"
                        zFract="0.25086091"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3666629"
                        xFract="0.14002001"
                        y3="2.85898027"
                        yFract="0.63743674"
                        z3="5.49684534"
                        zFract="0.24757016"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64690742"
                        xFract="0.63601176"
                        y3="0.62164647"
                        yFract="0.13860197"
                        z3="5.54380984"
                        zFract="0.24982695"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92310422"
                        xFract="0.63416868"
                        y3="2.85975225"
                        yFract="0.63760886"
                        z3="5.65337462"
                        zFract="0.24757252"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.24799064"
                        xFract="0.29441267"
                        y3="1.26225867"
                        yFract="0.28143253"
                        z3="7.61527093"
                        zFract="0.35046219"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51505326"
                        xFract="0.28730389"
                        y3="3.5318765"
                        yFract="0.78746533"
                        z3="7.73132297"
                        zFract="0.34848736"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.78535868"
                        xFract="0.78501109"
                        y3="1.26179558"
                        yFract="0.28132928"
                        z3="7.77168931"
                        zFract="0.35051642"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10598293"
                        xFract="0.7880687"
                        y3="3.53311184"
                        yFract="0.78774076"
                        z3="7.80678326"
                        zFract="0.34456706"/>
                  <atom elementType="I"
                        id="a17"
                        x3="3.36984921"
                        xFract="0.41706159"
                        y3="2.11078251"
                        yFract="0.47061896"
                        z3="10.04389383"
                        zFract="0.4603165"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.05816378"
                        xFract="0.94908625"
                        y3="2.00007593"
                        yFract="0.44593588"
                        z3="8.58161244"
                        zFract="0.38379826"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.35816378"
                        xFract="0.93386469"
                        y3="4.40007594"
                        yFract="0.98103862"
                        z3="8.68161246"
                        zFract="0.38075379"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.75816377"
                        xFract="0.43120912"
                        y3="4.40007594"
                        yFract="0.98103862"
                        z3="8.68161244"
                        zFract="0.38825612"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="H3Cu16I">
                  <atomArray count="3 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05899059"
                        xFract="0.1371177"
                        y3="0.60881149"
                        yFract="0.13574029"
                        z3="5.40690641"
                        zFract="0.25086091"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3666629"
                        xFract="0.14002001"
                        y3="2.85898027"
                        yFract="0.63743674"
                        z3="5.49684534"
                        zFract="0.24757016"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64690742"
                        xFract="0.63601176"
                        y3="0.62164647"
                        yFract="0.13860197"
                        z3="5.54380984"
                        zFract="0.24982695"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92310422"
                        xFract="0.63416868"
                        y3="2.85975225"
                        yFract="0.63760886"
                        z3="5.65337462"
                        zFract="0.24757252"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.24799064"
                        xFract="0.29441267"
                        y3="1.26225867"
                        yFract="0.28143253"
                        z3="7.61527093"
                        zFract="0.35046219"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51505326"
                        xFract="0.28730389"
                        y3="3.5318765"
                        yFract="0.78746533"
                        z3="7.73132297"
                        zFract="0.34848736"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.78535868"
                        xFract="0.78501109"
                        y3="1.26179558"
                        yFract="0.28132928"
                        z3="7.77168931"
                        zFract="0.35051642"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10598293"
                        xFract="0.7880687"
                        y3="3.53311184"
                        yFract="0.78774076"
                        z3="7.80678326"
                        zFract="0.34456706"/>
                  <atom elementType="I"
                        id="a17"
                        x3="3.36984921"
                        xFract="0.41706159"
                        y3="2.11078251"
                        yFract="0.47061896"
                        z3="10.04389383"
                        zFract="0.4603165"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.05816378"
                        xFract="0.94908625"
                        y3="2.00007593"
                        yFract="0.44593588"
                        z3="8.58161244"
                        zFract="0.38379826"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.35816378"
                        xFract="0.93386469"
                        y3="4.40007594"
                        yFract="0.98103862"
                        z3="8.68161244"
                        zFract="0.38075379"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.75816378"
                        xFract="0.43120912"
                        y3="4.40007594"
                        yFract="0.98103862"
                        z3="8.68161244"
                        zFract="0.38825612"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="H3Cu16I">
                  <atomArray count="3 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">186.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE I 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu I H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 126.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 1 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 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">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05899"
                           xFract="0.13711775"
                           y3="0.60881"
                           yFract="0.13573996"
                           z3="5.40691"
                           zFract="0.25086108"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36666"
                           xFract="0.14001948"
                           y3="2.85898"
                           yFract="0.63743668"
                           z3="5.49685"
                           zFract="0.24757039"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64691"
                           xFract="0.63601187"
                           y3="0.62165"
                           yFract="0.13860276"
                           z3="5.54381"
                           zFract="0.24982694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9231"
                           xFract="0.63416811"
                           y3="2.85975"
                           yFract="0.63760836"
                           z3="5.65337"
                           zFract="0.24757232"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24799"
                           xFract="0.2944124"
                           y3="1.26226"
                           yFract="0.28143283"
                           z3="7.61527"
                           zFract="0.35046215"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51505"
                           xFract="0.28730287"
                           y3="3.53188"
                           yFract="0.78746611"
                           z3="7.73132"
                           zFract="0.34848722"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78536"
                           xFract="0.78501085"
                           y3="1.2618"
                           yFract="0.28133027"
                           z3="7.77169"
                           zFract="0.35051644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10598"
                           xFract="0.78806834"
                           y3="3.53311"
                           yFract="0.78774035"
                           z3="7.80678"
                           zFract="0.34456692"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36985"
                           xFract="0.41706202"
                           y3="2.11078"
                           yFract="0.4706184"
                           z3="10.04389"
                           zFract="0.46031632"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05816"
                           xFract="0.94908507"
                           y3="2.00008"
                           yFract="0.44593679"
                           z3="8.58161"
                           zFract="0.38379815"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35816"
                           xFract="0.93386351"
                           y3="4.40008"
                           yFract="0.98103953"
                           z3="8.68161"
                           zFract="0.38075368"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75816"
                           xFract="0.43120794"
                           y3="4.40008"
                           yFract="0.98103953"
                           z3="8.68161"
                           zFract="0.38825601"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05934"
                           xFract="0.13707213"
                           y3="0.60983"
                           yFract="0.13596738"
                           z3="5.40351"
                           zFract="0.25069806"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36666"
                           xFract="0.14013832"
                           y3="2.85791"
                           yFract="0.63719811"
                           z3="5.49678"
                           zFract="0.24756887"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6470"
                           xFract="0.63590377"
                           y3="0.62278"
                           yFract="0.1388547"
                           z3="5.54038"
                           zFract="0.24966307"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92315"
                           xFract="0.63427552"
                           y3="2.85887"
                           yFract="0.63741215"
                           z3="5.65328"
                           zFract="0.2475694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24794"
                           xFract="0.29343538"
                           y3="1.27097"
                           yFract="0.2833748"
                           z3="7.61297"
                           zFract="0.3503393"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51702"
                           xFract="0.28780368"
                           y3="3.5308"
                           yFract="0.78722531"
                           z3="7.73374"
                           zFract="0.34859744"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78557"
                           xFract="0.78320116"
                           y3="1.27846"
                           yFract="0.28504477"
                           z3="7.7665"
                           zFract="0.35024331"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10422"
                           xFract="0.78779249"
                           y3="3.53253"
                           yFract="0.78761103"
                           z3="7.80871"
                           zFract="0.34466396"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36957"
                           xFract="0.41711451"
                           y3="2.10982"
                           yFract="0.47040436"
                           z3="10.04868"
                           zFract="0.46054458"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05822"
                           xFract="0.9489123"
                           y3="2.00174"
                           yFract="0.4463069"
                           z3="8.58161"
                           zFract="0.3837952"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35715"
                           xFract="0.93534751"
                           y3="4.38496"
                           yFract="0.97766838"
                           z3="8.68781"
                           zFract="0.38107417"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75837"
                           xFract="0.43231363"
                           y3="4.39049"
                           yFract="0.97890134"
                           z3="8.68196"
                           zFract="0.38828792"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06039"
                           xFract="0.1369375"
                           y3="0.61287"
                           yFract="0.13664517"
                           z3="5.39332"
                           zFract="0.2502095"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36666"
                           xFract="0.14049483"
                           y3="2.8547"
                           yFract="0.63648241"
                           z3="5.4966"
                           zFract="0.24756575"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6473"
                           xFract="0.63558193"
                           y3="0.6262"
                           yFract="0.13961722"
                           z3="5.53009"
                           zFract="0.24917133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92329"
                           xFract="0.63459468"
                           y3="2.85624"
                           yFract="0.63682577"
                           z3="5.65298"
                           zFract="0.24755924"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24778"
                           xFract="0.29050017"
                           y3="1.29712"
                           yFract="0.28920519"
                           z3="7.60607"
                           zFract="0.34997076"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52294"
                           xFract="0.28930803"
                           y3="3.52756"
                           yFract="0.78650293"
                           z3="7.74098"
                           zFract="0.34892714"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78621"
                           xFract="0.77777067"
                           y3="1.32847"
                           yFract="0.29619497"
                           z3="7.75092"
                           zFract="0.34942335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09894"
                           xFract="0.78696386"
                           y3="3.5308"
                           yFract="0.78722531"
                           z3="7.81451"
                           zFract="0.34495556"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36874"
                           xFract="0.41727391"
                           y3="2.10694"
                           yFract="0.46976224"
                           z3="10.06305"
                           zFract="0.46122932"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05839"
                           xFract="0.94839097"
                           y3="2.00673"
                           yFract="0.44741947"
                           z3="8.58161"
                           zFract="0.38378638"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35411"
                           xFract="0.93979424"
                           y3="4.33963"
                           yFract="0.96756163"
                           z3="8.70639"
                           zFract="0.38203469"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75897"
                           xFract="0.43562155"
                           y3="4.36175"
                           yFract="0.97249349"
                           z3="8.68299"
                           zFract="0.38838275"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06249"
                           xFract="0.13666601"
                           y3="0.61897"
                           yFract="0.13800523"
                           z3="5.37295"
                           zFract="0.24923282"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36666"
                           xFract="0.14120784"
                           y3="2.84828"
                           yFract="0.63505101"
                           z3="5.49622"
                           zFract="0.24755855"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64788"
                           xFract="0.63493551"
                           y3="0.63303"
                           yFract="0.14114004"
                           z3="5.5095"
                           zFract="0.24818744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92356"
                           xFract="0.63523106"
                           y3="2.85098"
                           yFract="0.635653"
                           z3="5.65239"
                           zFract="0.24753943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24747"
                           xFract="0.2846339"
                           y3="1.3494"
                           yFract="0.30086152"
                           z3="7.59226"
                           zFract="0.3492332"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53476"
                           xFract="0.29231175"
                           y3="3.52109"
                           yFract="0.78506038"
                           z3="7.75548"
                           zFract="0.3495875"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7875"
                           xFract="0.76691273"
                           y3="1.42848"
                           yFract="0.31849315"
                           z3="7.71976"
                           zFract="0.34778341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08837"
                           xFract="0.78530575"
                           y3="3.52733"
                           yFract="0.78645164"
                           z3="7.8261"
                           zFract="0.34553831"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36708"
                           xFract="0.41759381"
                           y3="2.10117"
                           yFract="0.46847576"
                           z3="10.09179"
                           zFract="0.46259883"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05873"
                           xFract="0.94734719"
                           y3="2.01672"
                           yFract="0.44964683"
                           z3="8.58162"
                           zFract="0.38376919"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34802"
                           xFract="0.94868798"
                           y3="4.24895"
                           yFract="0.94734366"
                           z3="8.74355"
                           zFract="0.38395579"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76018"
                           xFract="0.44224045"
                           y3="4.30426"
                           yFract="0.95967555"
                           z3="8.68505"
                           zFract="0.3885724"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06128"
                           xFract="0.13682413"
                           y3="0.61544"
                           yFract="0.13721818"
                           z3="5.38476"
                           zFract="0.24979904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36666"
                           xFract="0.14079469"
                           y3="2.8520"
                           yFract="0.63588042"
                           z3="5.49644"
                           zFract="0.24756271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64754"
                           xFract="0.63530958"
                           y3="0.62907"
                           yFract="0.14025712"
                           z3="5.52143"
                           zFract="0.24875753"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9234"
                           xFract="0.63486139"
                           y3="2.85403"
                           yFract="0.63633303"
                           z3="5.65273"
                           zFract="0.24755083"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24765"
                           xFract="0.28803389"
                           y3="1.3191"
                           yFract="0.29410584"
                           z3="7.60026"
                           zFract="0.34966048"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52791"
                           xFract="0.29057096"
                           y3="3.52484"
                           yFract="0.78589648"
                           z3="7.74708"
                           zFract="0.34920495"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78675"
                           xFract="0.7732049"
                           y3="1.37052"
                           yFract="0.30557042"
                           z3="7.73782"
                           zFract="0.3487339"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0945"
                           xFract="0.78626762"
                           y3="3.52934"
                           yFract="0.78689979"
                           z3="7.81938"
                           zFract="0.34520042"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36804"
                           xFract="0.41740846"
                           y3="2.10451"
                           yFract="0.46922044"
                           z3="10.07513"
                           zFract="0.46180497"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05854"
                           xFract="0.94795351"
                           y3="2.01093"
                           yFract="0.4483559"
                           z3="8.58162"
                           zFract="0.3837794"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35155"
                           xFract="0.94353412"
                           y3="4.3015"
                           yFract="0.95906018"
                           z3="8.72201"
                           zFract="0.38284223"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75948"
                           xFract="0.43840452"
                           y3="4.33758"
                           yFract="0.96710456"
                           z3="8.68386"
                           zFract="0.38846267"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06114"
                           xFract="0.13684038"
                           y3="0.61505"
                           yFract="0.13713123"
                           z3="5.38605"
                           zFract="0.24986092"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36666"
                           xFract="0.14074916"
                           y3="2.85241"
                           yFract="0.63597184"
                           z3="5.49646"
                           zFract="0.24756297"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64751"
                           xFract="0.63535154"
                           y3="0.62864"
                           yFract="0.14016124"
                           z3="5.52273"
                           zFract="0.24881963"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92338"
                           xFract="0.63482087"
                           y3="2.85436"
                           yFract="0.63640661"
                           z3="5.65277"
                           zFract="0.24755222"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24767"
                           xFract="0.28840537"
                           y3="1.31579"
                           yFract="0.29336785"
                           z3="7.60113"
                           zFract="0.34970697"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52716"
                           xFract="0.29038043"
                           y3="3.52525"
                           yFract="0.78598789"
                           z3="7.74616"
                           zFract="0.34916305"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78667"
                           xFract="0.77389245"
                           y3="1.36419"
                           yFract="0.30415909"
                           z3="7.73979"
                           zFract="0.34883759"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09517"
                           xFract="0.78637272"
                           y3="3.52956"
                           yFract="0.78694884"
                           z3="7.81865"
                           zFract="0.3451637"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36815"
                           xFract="0.41738863"
                           y3="2.10488"
                           yFract="0.46930294"
                           z3="10.07331"
                           zFract="0.46171822"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05851"
                           xFract="0.94801768"
                           y3="2.0103"
                           yFract="0.44821543"
                           z3="8.58162"
                           zFract="0.38378054"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35193"
                           xFract="0.94297008"
                           y3="4.30724"
                           yFract="0.96033997"
                           z3="8.71966"
                           zFract="0.38272075"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7594"
                           xFract="0.43798479"
                           y3="4.34122"
                           yFract="0.96791613"
                           z3="8.68373"
                           zFract="0.38845069"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06151"
                           xFract="0.13683972"
                           y3="0.6157"
                           yFract="0.13727615"
                           z3="5.38157"
                           zFract="0.24964753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36654"
                           xFract="0.14073706"
                           y3="2.85231"
                           yFract="0.63594954"
                           z3="5.49649"
                           zFract="0.2475649"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64773"
                           xFract="0.63531966"
                           y3="0.62931"
                           yFract="0.14031063"
                           z3="5.51864"
                           zFract="0.24862503"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92368"
                           xFract="0.63482334"
                           y3="2.85486"
                           yFract="0.63651809"
                           z3="5.65109"
                           zFract="0.24747131"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24885"
                           xFract="0.28841804"
                           y3="1.31773"
                           yFract="0.29380039"
                           z3="7.60159"
                           zFract="0.34972202"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52663"
                           xFract="0.28964935"
                           y3="3.53091"
                           yFract="0.78724984"
                           z3="7.75091"
                           zFract="0.34937909"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78508"
                           xFract="0.77401265"
                           y3="1.36034"
                           yFract="0.30330069"
                           z3="7.74009"
                           zFract="0.34886275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0957"
                           xFract="0.78556337"
                           y3="3.53777"
                           yFract="0.78877934"
                           z3="7.82203"
                           zFract="0.34530783"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36777"
                           xFract="0.41770943"
                           y3="2.10133"
                           yFract="0.46851143"
                           z3="10.08251"
                           zFract="0.46215902"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0589"
                           xFract="0.94782542"
                           y3="2.01271"
                           yFract="0.44875276"
                           z3="8.58414"
                           zFract="0.38389421"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34948"
                           xFract="0.94304619"
                           y3="4.30229"
                           yFract="0.95923632"
                           z3="8.71968"
                           zFract="0.38273703"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76085"
                           xFract="0.43915028"
                           y3="4.33325"
                           yFract="0.96613914"
                           z3="8.67873"
                           zFract="0.38822407"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06263"
                           xFract="0.13684079"
                           y3="0.61764"
                           yFract="0.13770869"
                           z3="5.36814"
                           zFract="0.24900784"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36618"
                           xFract="0.14070078"
                           y3="2.85201"
                           yFract="0.63588265"
                           z3="5.49657"
                           zFract="0.24757021"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64839"
                           xFract="0.63522291"
                           y3="0.63133"
                           yFract="0.14076101"
                           z3="5.50634"
                           zFract="0.24803981"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92457"
                           xFract="0.63482881"
                           y3="2.85636"
                           yFract="0.63685253"
                           z3="5.64605"
                           zFract="0.2472286"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25238"
                           xFract="0.28845522"
                           y3="1.32354"
                           yFract="0.29509578"
                           z3="7.60297"
                           zFract="0.34976719"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52506"
                           xFract="0.2874611"
                           y3="3.54788"
                           yFract="0.79103346"
                           z3="7.76514"
                           zFract="0.35002622"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7803"
                           xFract="0.77436909"
                           y3="1.34881"
                           yFract="0.30072997"
                           z3="7.74098"
                           zFract="0.34893776"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0973"
                           xFract="0.78313834"
                           y3="3.56239"
                           yFract="0.7942686"
                           z3="7.83218"
                           zFract="0.34574066"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36663"
                           xFract="0.41866963"
                           y3="2.0907"
                           yFract="0.46614137"
                           z3="10.11009"
                           zFract="0.46348045"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06005"
                           xFract="0.94724587"
                           y3="2.01993"
                           yFract="0.45036253"
                           z3="8.59169"
                           zFract="0.38423481"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34211"
                           xFract="0.94327174"
                           y3="4.28743"
                           yFract="0.95592314"
                           z3="8.71973"
                           zFract="0.38278547"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76518"
                           xFract="0.44264179"
                           y3="4.30935"
                           yFract="0.96081041"
                           z3="8.66375"
                           zFract="0.38754519"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06485"
                           xFract="0.13683906"
                           y3="0.62152"
                           yFract="0.13857377"
                           z3="5.34129"
                           zFract="0.24772899"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36547"
                           xFract="0.14063016"
                           y3="2.85141"
                           yFract="0.63574888"
                           z3="5.49673"
                           zFract="0.24758081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64971"
                           xFract="0.63503052"
                           y3="0.63536"
                           yFract="0.14165953"
                           z3="5.48176"
                           zFract="0.24687034"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92634"
                           xFract="0.63483782"
                           y3="2.85936"
                           yFract="0.6375214"
                           z3="5.63596"
                           zFract="0.24674275"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25945"
                           xFract="0.2885304"
                           y3="1.33517"
                           yFract="0.2976888"
                           z3="7.60572"
                           zFract="0.34985703"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52191"
                           xFract="0.28308155"
                           y3="3.58183"
                           yFract="0.79860294"
                           z3="7.7936"
                           zFract="0.35132048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77073"
                           xFract="0.77508224"
                           y3="1.32573"
                           yFract="0.29558406"
                           z3="7.74276"
                           zFract="0.34908785"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10049"
                           xFract="0.77828636"
                           y3="3.61163"
                           yFract="0.80524713"
                           z3="7.85247"
                           zFract="0.34660589"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36436"
                           xFract="0.42059418"
                           y3="2.06942"
                           yFract="0.4613968"
                           z3="10.16526"
                           zFract="0.46612378"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06235"
                           xFract="0.94608568"
                           y3="2.03438"
                           yFract="0.4535843"
                           z3="8.60681"
                           zFract="0.38491694"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32737"
                           xFract="0.94372061"
                           y3="4.25773"
                           yFract="0.94930125"
                           z3="8.71984"
                           zFract="0.38288279"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77384"
                           xFract="0.44962479"
                           y3="4.26155"
                           yFract="0.95015295"
                           z3="8.63377"
                           zFract="0.38618649"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06325"
                           xFract="0.13684071"
                           y3="0.61872"
                           yFract="0.13794949"
                           z3="5.36066"
                           zFract="0.24865157"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36598"
                           xFract="0.140681"
                           y3="2.85184"
                           yFract="0.63584475"
                           z3="5.49662"
                           zFract="0.24757343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64876"
                           xFract="0.63517005"
                           y3="0.63245"
                           yFract="0.14101072"
                           z3="5.4995"
                           zFract="0.24771437"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92506"
                           xFract="0.63483136"
                           y3="2.85719"
                           yFract="0.63703758"
                           z3="5.64324"
                           zFract="0.24709331"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25435"
                           xFract="0.28847624"
                           y3="1.32678"
                           yFract="0.29581817"
                           z3="7.60374"
                           zFract="0.3497924"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52418"
                           xFract="0.28624032"
                           y3="3.55734"
                           yFract="0.79314266"
                           z3="7.77307"
                           zFract="0.35038685"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77763"
                           xFract="0.77456703"
                           y3="1.34238"
                           yFract="0.29929634"
                           z3="7.74147"
                           zFract="0.34897931"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09819"
                           xFract="0.78178774"
                           y3="3.5761"
                           yFract="0.79732538"
                           z3="7.83783"
                           zFract="0.34598159"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3660"
                           xFract="0.41920643"
                           y3="2.08477"
                           yFract="0.46481922"
                           z3="10.12546"
                           zFract="0.46421686"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06069"
                           xFract="0.94692202"
                           y3="2.02396"
                           yFract="0.45126106"
                           z3="8.5959"
                           zFract="0.38442473"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3380"
                           xFract="0.94339564"
                           y3="4.27916"
                           yFract="0.95407927"
                           z3="8.71976"
                           zFract="0.38281256"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76759"
                           xFract="0.44458595"
                           y3="4.29604"
                           yFract="0.95784282"
                           z3="8.6554"
                           zFract="0.38716677"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06337"
                           xFract="0.13681504"
                           y3="0.61916"
                           yFract="0.13804759"
                           z3="5.3581"
                           zFract="0.24852979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36557"
                           xFract="0.14041848"
                           y3="2.85349"
                           yFract="0.63621263"
                           z3="5.49952"
                           zFract="0.24770859"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64903"
                           xFract="0.63515672"
                           y3="0.63304"
                           yFract="0.14114227"
                           z3="5.49642"
                           zFract="0.24756739"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92546"
                           xFract="0.63476875"
                           y3="2.85845"
                           yFract="0.63731851"
                           z3="5.64603"
                           zFract="0.2472216"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25179"
                           xFract="0.28755817"
                           y3="1.33059"
                           yFract="0.29666765"
                           z3="7.60811"
                           zFract="0.34999947"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52456"
                           xFract="0.2864193"
                           y3="3.55639"
                           yFract="0.79293085"
                           z3="7.77617"
                           zFract="0.35053351"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78092"
                           xFract="0.77529193"
                           y3="1.34158"
                           yFract="0.29911797"
                           z3="7.74669"
                           zFract="0.34921727"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09653"
                           xFract="0.78182443"
                           y3="3.57288"
                           yFract="0.79660745"
                           z3="7.83595"
                           zFract="0.34590312"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36544"
                           xFract="0.41979009"
                           y3="2.07854"
                           yFract="0.46343019"
                           z3="10.13558"
                           zFract="0.46470604"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05972"
                           xFract="0.94627803"
                           y3="2.02807"
                           yFract="0.45217742"
                           z3="8.59561"
                           zFract="0.384407"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33484"
                           xFract="0.94259147"
                           y3="4.2809"
                           yFract="0.95446722"
                           z3="8.72435"
                           zFract="0.38303519"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77049"
                           xFract="0.44553865"
                           y3="4.29251"
                           yFract="0.95705578"
                           z3="8.6500"
                           zFract="0.38690969"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06374"
                           xFract="0.13673775"
                           y3="0.6205"
                           yFract="0.13834635"
                           z3="5.35041"
                           zFract="0.2481639"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36434"
                           xFract="0.13963204"
                           y3="2.85843"
                           yFract="0.63731405"
                           z3="5.50825"
                           zFract="0.24811551"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64983"
                           xFract="0.63511592"
                           y3="0.6348"
                           yFract="0.14153467"
                           z3="5.48721"
                           zFract="0.24712789"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92666"
                           xFract="0.63458093"
                           y3="2.86223"
                           yFract="0.6381613"
                           z3="5.65439"
                           zFract="0.247606"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24411"
                           xFract="0.28480618"
                           y3="1.3420"
                           yFract="0.29921162"
                           z3="7.62125"
                           zFract="0.35062212"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52568"
                           xFract="0.28695013"
                           y3="3.55356"
                           yFract="0.79229987"
                           z3="7.7855"
                           zFract="0.35097491"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79077"
                           xFract="0.77746388"
                           y3="1.33917"
                           yFract="0.29858064"
                           z3="7.76233"
                           zFract="0.34993029"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09155"
                           xFract="0.78193452"
                           y3="3.56322"
                           yFract="0.79445366"
                           z3="7.83032"
                           zFract="0.34566817"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36378"
                           xFract="0.42154491"
                           y3="2.05985"
                           yFract="0.45926307"
                           z3="10.16595"
                           zFract="0.46617397"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0568"
                           xFract="0.94434189"
                           y3="2.04042"
                           yFract="0.45493097"
                           z3="8.59474"
                           zFract="0.38435378"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32536"
                           xFract="0.94017897"
                           y3="4.28612"
                           yFract="0.95563106"
                           z3="8.73812"
                           zFract="0.38370307"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7792"
                           xFract="0.44839981"
                           y3="4.28191"
                           yFract="0.95469241"
                           z3="8.6338"
                           zFract="0.38613843"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06397"
                           xFract="0.13663228"
                           y3="0.62185"
                           yFract="0.13864735"
                           z3="5.3527"
                           zFract="0.24826896"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36534"
                           xFract="0.13960547"
                           y3="2.86041"
                           yFract="0.63775551"
                           z3="5.51152"
                           zFract="0.24826349"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64977"
                           xFract="0.63479112"
                           y3="0.63762"
                           yFract="0.14216342"
                           z3="5.49091"
                           zFract="0.24729781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92537"
                           xFract="0.63430821"
                           y3="2.86244"
                           yFract="0.63820812"
                           z3="5.65877"
                           zFract="0.24781588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24848"
                           xFract="0.28581429"
                           y3="1.34053"
                           yFract="0.29888386"
                           z3="7.62898"
                           zFract="0.35097643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51953"
                           xFract="0.28628759"
                           y3="3.54882"
                           yFract="0.79124304"
                           z3="7.79139"
                           zFract="0.35127828"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78747"
                           xFract="0.77724127"
                           y3="1.33543"
                           yFract="0.29774677"
                           z3="7.76902"
                           zFract="0.35026149"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09555"
                           xFract="0.78256234"
                           y3="3.56453"
                           yFract="0.79474574"
                           z3="7.82404"
                           zFract="0.34535834"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3625"
                           xFract="0.42253246"
                           y3="2.04873"
                           yFract="0.45678376"
                           z3="10.17615"
                           zFract="0.46667717"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05477"
                           xFract="0.94322531"
                           y3="2.04694"
                           yFract="0.45638467"
                           z3="8.60007"
                           zFract="0.38460005"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32167"
                           xFract="0.93924346"
                           y3="4.28812"
                           yFract="0.95607698"
                           z3="8.74594"
                           zFract="0.38407909"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78324"
                           xFract="0.44905869"
                           y3="4.28301"
                           yFract="0.95493766"
                           z3="8.62854"
                           zFract="0.38587693"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06432"
                           xFract="0.13647893"
                           y3="0.62384"
                           yFract="0.13909104"
                           z3="5.35607"
                           zFract="0.24842352"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36681"
                           xFract="0.13956425"
                           y3="2.86334"
                           yFract="0.63840878"
                           z3="5.51633"
                           zFract="0.24848115"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64969"
                           xFract="0.63431364"
                           y3="0.64178"
                           yFract="0.14309093"
                           z3="5.49638"
                           zFract="0.247549"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92346"
                           xFract="0.63390342"
                           y3="2.86276"
                           yFract="0.63827947"
                           z3="5.66522"
                           zFract="0.24812497"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25492"
                           xFract="0.28730033"
                           y3="1.33836"
                           yFract="0.29840004"
                           z3="7.64039"
                           zFract="0.35149945"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51046"
                           xFract="0.28530931"
                           y3="3.54184"
                           yFract="0.78968679"
                           z3="7.80007"
                           zFract="0.35172537"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7826"
                           xFract="0.77691393"
                           y3="1.3299"
                           yFract="0.29651381"
                           z3="7.77888"
                           zFract="0.35074968"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10145"
                           xFract="0.78348863"
                           y3="3.56646"
                           yFract="0.79517605"
                           z3="7.81478"
                           zFract="0.34490149"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36063"
                           xFract="0.42399125"
                           y3="2.03234"
                           yFract="0.45312946"
                           z3="10.19119"
                           zFract="0.46741906"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05178"
                           xFract="0.94157772"
                           y3="2.05657"
                           yFract="0.45853177"
                           z3="8.60793"
                           zFract="0.38496319"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31624"
                           xFract="0.93786494"
                           y3="4.29108"
                           yFract="0.95673694"
                           z3="8.75747"
                           zFract="0.38463345"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78921"
                           xFract="0.45003183"
                           y3="4.28464"
                           yFract="0.95530108"
                           z3="8.62079"
                           zFract="0.38549157"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06441"
                           xFract="0.13624755"
                           y3="0.62608"
                           yFract="0.13959047"
                           z3="5.36458"
                           zFract="0.24882076"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36874"
                           xFract="0.13995292"
                           y3="2.8632"
                           yFract="0.63837757"
                           z3="5.51463"
                           zFract="0.24839566"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64936"
                           xFract="0.63384779"
                           y3="0.6454"
                           yFract="0.14389805"
                           z3="5.50141"
                           zFract="0.24778107"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92142"
                           xFract="0.63361676"
                           y3="2.86179"
                           yFract="0.6380632"
                           z3="5.66663"
                           zFract="0.24819896"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25105"
                           xFract="0.28673873"
                           y3="1.33668"
                           yFract="0.29802547"
                           z3="7.64876"
                           zFract="0.35190807"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50923"
                           xFract="0.285237"
                           y3="3.54035"
                           yFract="0.78935458"
                           z3="7.80938"
                           zFract="0.35217037"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78396"
                           xFract="0.77668263"
                           y3="1.33435"
                           yFract="0.29750598"
                           z3="7.78629"
                           zFract="0.3510877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10347"
                           xFract="0.78399133"
                           y3="3.56545"
                           yFract="0.79495086"
                           z3="7.81317"
                           zFract="0.34482143"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35958"
                           xFract="0.42486334"
                           y3="2.02266"
                           yFract="0.45097121"
                           z3="10.1941"
                           zFract="0.46757547"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0513"
                           xFract="0.94109065"
                           y3="2.06012"
                           yFract="0.45932327"
                           z3="8.61188"
                           zFract="0.38514489"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31532"
                           xFract="0.93811799"
                           y3="4.2872"
                           yFract="0.95587186"
                           z3="8.76721"
                           zFract="0.38510182"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78884"
                           xFract="0.45007691"
                           y3="4.28359"
                           yFract="0.95506698"
                           z3="8.61881"
                           zFract="0.38540104"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06454"
                           xFract="0.13590951"
                           y3="0.62935"
                           yFract="0.14031955"
                           z3="5.37704"
                           zFract="0.24940241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37157"
                           xFract="0.14052448"
                           y3="2.86298"
                           yFract="0.63832852"
                           z3="5.51213"
                           zFract="0.24826999"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64888"
                           xFract="0.63316637"
                           y3="0.6507"
                           yFract="0.14507973"
                           z3="5.50876"
                           zFract="0.24812015"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91843"
                           xFract="0.63319641"
                           y3="2.86037"
                           yFract="0.63774659"
                           z3="5.66869"
                           zFract="0.24830709"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24537"
                           xFract="0.28591273"
                           y3="1.33423"
                           yFract="0.29747922"
                           z3="7.66099"
                           zFract="0.35250519"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50743"
                           xFract="0.28513001"
                           y3="3.53818"
                           yFract="0.78887075"
                           z3="7.8230"
                           zFract="0.35282136"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78595"
                           xFract="0.77634656"
                           y3="1.34084"
                           yFract="0.29895298"
                           z3="7.79713"
                           zFract="0.35158222"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10642"
                           xFract="0.7847238"
                           y3="3.56399"
                           yFract="0.79462534"
                           z3="7.81081"
                           zFract="0.34470409"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35804"
                           xFract="0.42613936"
                           y3="2.00849"
                           yFract="0.44781188"
                           z3="10.19837"
                           zFract="0.4678049"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05061"
                           xFract="0.94037973"
                           y3="2.06532"
                           yFract="0.46048266"
                           z3="8.61767"
                           zFract="0.38541119"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31398"
                           xFract="0.93849088"
                           y3="4.28151"
                           yFract="0.95460322"
                           z3="8.78147"
                           zFract="0.38578754"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78832"
                           xFract="0.45014631"
                           y3="4.28206"
                           yFract="0.95472585"
                           z3="8.6159"
                           zFract="0.38526789"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0639"
                           xFract="0.13571692"
                           y3="0.62997"
                           yFract="0.14045778"
                           z3="5.38647"
                           zFract="0.24984784"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37064"
                           xFract="0.14019364"
                           y3="2.86434"
                           yFract="0.63863174"
                           z3="5.51168"
                           zFract="0.24824918"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64869"
                           xFract="0.63315851"
                           y3="0.65044"
                           yFract="0.14502176"
                           z3="5.51274"
                           zFract="0.24830879"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91921"
                           xFract="0.63304401"
                           y3="2.8631"
                           yFract="0.63835527"
                           z3="5.66894"
                           zFract="0.24831207"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24302"
                           xFract="0.28526627"
                           y3="1.33596"
                           yFract="0.29786494"
                           z3="7.66665"
                           zFract="0.35277595"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50438"
                           xFract="0.28447594"
                           y3="3.53876"
                           yFract="0.78900007"
                           z3="7.8317"
                           zFract="0.3532394"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78348"
                           xFract="0.77642879"
                           y3="1.3358"
                           yFract="0.29782927"
                           z3="7.80777"
                           zFract="0.35209944"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10988"
                           xFract="0.78497402"
                           y3="3.56776"
                           yFract="0.7954659"
                           z3="7.81369"
                           zFract="0.3448236"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35757"
                           xFract="0.4270947"
                           y3="1.99907"
                           yFract="0.4457116"
                           z3="10.19923"
                           zFract="0.46786254"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05134"
                           xFract="0.94009883"
                           y3="2.06912"
                           yFract="0.46132991"
                           z3="8.6259"
                           zFract="0.38579078"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3132"
                           xFract="0.93866882"
                           y3="4.27855"
                           yFract="0.95394326"
                           z3="8.78878"
                           zFract="0.3861394"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78767"
                           xFract="0.45072811"
                           y3="4.27569"
                           yFract="0.9533056"
                           z3="8.62022"
                           zFract="0.38548409"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06364"
                           xFract="0.13563889"
                           y3="0.63022"
                           yFract="0.14051352"
                           z3="5.39028"
                           zFract="0.25002781"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37026"
                           xFract="0.14005909"
                           y3="2.86489"
                           yFract="0.63875437"
                           z3="5.5115"
                           zFract="0.24824087"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64861"
                           xFract="0.63315415"
                           y3="0.65034"
                           yFract="0.14499946"
                           z3="5.51435"
                           zFract="0.2483851"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91953"
                           xFract="0.6329837"
                           y3="2.8642"
                           yFract="0.63860053"
                           z3="5.66903"
                           zFract="0.24831355"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24207"
                           xFract="0.28500486"
                           y3="1.33666"
                           yFract="0.29802101"
                           z3="7.66893"
                           zFract="0.35288502"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50314"
                           xFract="0.28420956"
                           y3="3.5390"
                           yFract="0.78905358"
                           z3="7.8352"
                           zFract="0.3534076"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78248"
                           xFract="0.77646092"
                           y3="1.33377"
                           yFract="0.29737666"
                           z3="7.81206"
                           zFract="0.35230798"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11127"
                           xFract="0.78507393"
                           y3="3.56928"
                           yFract="0.79580479"
                           z3="7.81486"
                           zFract="0.34487221"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35737"
                           xFract="0.42747807"
                           y3="1.99527"
                           yFract="0.44486435"
                           z3="10.19958"
                           zFract="0.46788597"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05163"
                           xFract="0.93998497"
                           y3="2.07065"
                           yFract="0.46167104"
                           z3="8.62922"
                           zFract="0.38594392"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31288"
                           xFract="0.93874023"
                           y3="4.27735"
                           yFract="0.95367571"
                           z3="8.79173"
                           zFract="0.38628142"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78741"
                           xFract="0.45096327"
                           y3="4.27312"
                           yFract="0.95273259"
                           z3="8.62196"
                           zFract="0.38557117"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0622"
                           xFract="0.13538937"
                           y3="0.62996"
                           yFract="0.14045555"
                           z3="5.39378"
                           zFract="0.25019742"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36854"
                           xFract="0.13959106"
                           y3="2.86611"
                           yFract="0.63902638"
                           z3="5.51403"
                           zFract="0.24836309"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64901"
                           xFract="0.63327369"
                           y3="0.64996"
                           yFract="0.14491474"
                           z3="5.5143"
                           zFract="0.24838222"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92094"
                           xFract="0.63302973"
                           y3="2.86624"
                           yFract="0.63905537"
                           z3="5.67192"
                           zFract="0.24844234"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24116"
                           xFract="0.28491001"
                           y3="1.33593"
                           yFract="0.29785825"
                           z3="7.67067"
                           zFract="0.3529709"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50587"
                           xFract="0.28492837"
                           y3="3.53728"
                           yFract="0.78867009"
                           z3="7.83625"
                           zFract="0.3534521"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78202"
                           xFract="0.77642863"
                           y3="1.33326"
                           yFract="0.29726295"
                           z3="7.82009"
                           zFract="0.35268877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10674"
                           xFract="0.78436696"
                           y3="3.56776"
                           yFract="0.7954659"
                           z3="7.81906"
                           zFract="0.34508585"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35775"
                           xFract="0.42812462"
                           y3="1.99011"
                           yFract="0.44371388"
                           z3="10.2017"
                           zFract="0.46799345"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05082"
                           xFract="0.93952961"
                           y3="2.07334"
                           yFract="0.4622708"
                           z3="8.63535"
                           zFract="0.3862308"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31194"
                           xFract="0.93870066"
                           y3="4.27607"
                           yFract="0.95339032"
                           z3="8.79837"
                           zFract="0.38659934"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78775"
                           xFract="0.45150657"
                           y3="4.26882"
                           yFract="0.95177387"
                           z3="8.62906"
                           zFract="0.38591213"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06137"
                           xFract="0.13524557"
                           y3="0.62981"
                           yFract="0.14042211"
                           z3="5.39579"
                           zFract="0.25029484"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36756"
                           xFract="0.13932497"
                           y3="2.8668"
                           yFract="0.63918022"
                           z3="5.51547"
                           zFract="0.24843266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64924"
                           xFract="0.63334258"
                           y3="0.64974"
                           yFract="0.14486569"
                           z3="5.51427"
                           zFract="0.24838051"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92175"
                           xFract="0.63305638"
                           y3="2.86741"
                           yFract="0.63931623"
                           z3="5.67357"
                           zFract="0.24851584"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24064"
                           xFract="0.28485612"
                           y3="1.33551"
                           yFract="0.29776461"
                           z3="7.67167"
                           zFract="0.35302026"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50742"
                           xFract="0.28533799"
                           y3="3.53629"
                           yFract="0.78844936"
                           z3="7.83685"
                           zFract="0.35347757"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78176"
                           xFract="0.77641057"
                           y3="1.33297"
                           yFract="0.29719829"
                           z3="7.82468"
                           zFract="0.35290642"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10414"
                           xFract="0.78396093"
                           y3="3.56689"
                           yFract="0.79527192"
                           z3="7.82146"
                           zFract="0.34520797"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35796"
                           xFract="0.42849174"
                           y3="1.98717"
                           yFract="0.44305838"
                           z3="10.2029"
                           zFract="0.46805433"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05036"
                           xFract="0.93926965"
                           y3="2.07488"
                           yFract="0.46261416"
                           z3="8.63885"
                           zFract="0.38639457"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31141"
                           xFract="0.93867928"
                           y3="4.27534"
                           yFract="0.95322756"
                           z3="8.80217"
                           zFract="0.38678126"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78794"
                           xFract="0.45181652"
                           y3="4.26636"
                           yFract="0.95122539"
                           z3="8.63311"
                           zFract="0.38610665"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05968"
                           xFract="0.13488997"
                           y3="0.63007"
                           yFract="0.14048008"
                           z3="5.39612"
                           zFract="0.25031484"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36708"
                           xFract="0.13926216"
                           y3="2.86653"
                           yFract="0.63912002"
                           z3="5.51962"
                           zFract="0.24863016"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64944"
                           xFract="0.63320799"
                           y3="0.6513"
                           yFract="0.14521351"
                           z3="5.51507"
                           zFract="0.24841505"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9213"
                           xFract="0.63303602"
                           y3="2.86681"
                           yFract="0.63918245"
                           z3="5.67672"
                           zFract="0.24866666"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23924"
                           xFract="0.28500194"
                           y3="1.33176"
                           yFract="0.29692851"
                           z3="7.67334"
                           zFract="0.3531093"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50486"
                           xFract="0.28487638"
                           y3="3.53599"
                           yFract="0.78838247"
                           z3="7.83578"
                           zFract="0.35343501"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78214"
                           xFract="0.77681278"
                           y3="1.33001"
                           yFract="0.29653833"
                           z3="7.83176"
                           zFract="0.35324409"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10401"
                           xFract="0.78403353"
                           y3="3.56601"
                           yFract="0.79507572"
                           z3="7.82729"
                           zFract="0.34548469"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35811"
                           xFract="0.42899942"
                           y3="1.98286"
                           yFract="0.44209742"
                           z3="10.20802"
                           zFract="0.4683025"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05044"
                           xFract="0.93926845"
                           y3="2.07503"
                           yFract="0.4626476"
                           z3="8.64534"
                           zFract="0.38670009"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3120"
                           xFract="0.9391443"
                           y3="4.27218"
                           yFract="0.95252301"
                           z3="8.80611"
                           zFract="0.3869706"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78693"
                           xFract="0.45161015"
                           y3="4.26646"
                           yFract="0.95124768"
                           z3="8.64311"
                           zFract="0.38658089"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05844"
                           xFract="0.13462914"
                           y3="0.63026"
                           yFract="0.14052244"
                           z3="5.39637"
                           zFract="0.25032989"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36672"
                           xFract="0.13921477"
                           y3="2.86633"
                           yFract="0.63907543"
                           z3="5.52266"
                           zFract="0.24877487"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64959"
                           xFract="0.63311038"
                           y3="0.65244"
                           yFract="0.14546768"
                           z3="5.51566"
                           zFract="0.24844053"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92097"
                           xFract="0.6330222"
                           y3="2.86636"
                           yFract="0.63908212"
                           z3="5.67902"
                           zFract="0.24877681"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23822"
                           xFract="0.28510906"
                           y3="1.32902"
                           yFract="0.2963176"
                           z3="7.67456"
                           zFract="0.35317434"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50298"
                           xFract="0.28453736"
                           y3="3.53577"
                           yFract="0.78833342"
                           z3="7.83499"
                           zFract="0.35340355"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78241"
                           xFract="0.77710487"
                           y3="1.32785"
                           yFract="0.29605674"
                           z3="7.83695"
                           zFract="0.35349163"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10391"
                           xFract="0.78408639"
                           y3="3.56536"
                           yFract="0.79493079"
                           z3="7.83155"
                           zFract="0.34568692"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35821"
                           xFract="0.4293686"
                           y3="1.97971"
                           yFract="0.4413951"
                           z3="10.21177"
                           zFract="0.46848428"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05051"
                           xFract="0.93926977"
                           y3="2.07514"
                           yFract="0.46267212"
                           z3="8.65008"
                           zFract="0.3869232"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31244"
                           xFract="0.93948703"
                           y3="4.26986"
                           yFract="0.95200574"
                           z3="8.80899"
                           zFract="0.387109"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78619"
                           xFract="0.45146042"
                           y3="4.26652"
                           yFract="0.95126106"
                           z3="8.65044"
                           zFract="0.38692854"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05881"
                           xFract="0.13470733"
                           y3="0.6302"
                           yFract="0.14050906"
                           z3="5.3963"
                           zFract="0.25032562"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36683"
                           xFract="0.13922937"
                           y3="2.86639"
                           yFract="0.63908881"
                           z3="5.52176"
                           zFract="0.24873202"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64955"
                           xFract="0.63314041"
                           y3="0.6521"
                           yFract="0.14539187"
                           z3="5.51549"
                           zFract="0.2484332"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92107"
                           xFract="0.6330271"
                           y3="2.86649"
                           yFract="0.63911111"
                           z3="5.67834"
                           zFract="0.24874424"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23852"
                           xFract="0.2850771"
                           y3="1.32983"
                           yFract="0.2964982"
                           z3="7.6742"
                           zFract="0.35315515"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50353"
                           xFract="0.28463702"
                           y3="3.53583"
                           yFract="0.7883468"
                           z3="7.83523"
                           zFract="0.35341318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78233"
                           xFract="0.77701833"
                           y3="1.32849"
                           yFract="0.29619943"
                           z3="7.83542"
                           zFract="0.35341865"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10394"
                           xFract="0.78406998"
                           y3="3.56556"
                           yFract="0.79497539"
                           z3="7.83029"
                           zFract="0.3456271"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35818"
                           xFract="0.42925951"
                           y3="1.98064"
                           yFract="0.44160245"
                           z3="10.21067"
                           zFract="0.46843095"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05049"
                           xFract="0.93926923"
                           y3="2.07511"
                           yFract="0.46266544"
                           z3="8.64868"
                           zFract="0.3868573"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31231"
                           xFract="0.93938637"
                           y3="4.27054"
                           yFract="0.95215736"
                           z3="8.80814"
                           zFract="0.38706816"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78641"
                           xFract="0.45150518"
                           y3="4.2665"
                           yFract="0.9512566"
                           z3="8.64827"
                           zFract="0.38682562"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05879"
                           xFract="0.13463461"
                           y3="0.63082"
                           yFract="0.1406473"
                           z3="5.39428"
                           zFract="0.2502294"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36675"
                           xFract="0.13933052"
                           y3="2.86534"
                           yFract="0.6388547"
                           z3="5.52293"
                           zFract="0.24878917"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64834"
                           xFract="0.63294091"
                           y3="0.65179"
                           yFract="0.14532276"
                           z3="5.51915"
                           zFract="0.24860977"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92011"
                           xFract="0.63297811"
                           y3="2.86526"
                           yFract="0.63883687"
                           z3="5.68029"
                           zFract="0.24884101"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23719"
                           xFract="0.28521313"
                           y3="1.32629"
                           yFract="0.29570892"
                           z3="7.6770"
                           zFract="0.35329692"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50565"
                           xFract="0.28516239"
                           y3="3.53479"
                           yFract="0.78811492"
                           z3="7.83617"
                           zFract="0.35345312"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7817"
                           xFract="0.77679991"
                           y3="1.32936"
                           yFract="0.29639341"
                           z3="7.83779"
                           zFract="0.35353076"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10232"
                           xFract="0.7838312"
                           y3="3.56489"
                           yFract="0.794826"
                           z3="7.83438"
                           zFract="0.34582573"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35848"
                           xFract="0.42952297"
                           y3="1.97879"
                           yFract="0.44118998"
                           z3="10.21601"
                           zFract="0.46868496"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05196"
                           xFract="0.9399266"
                           y3="2.07175"
                           yFract="0.46191629"
                           z3="8.65226"
                           zFract="0.38702746"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3137"
                           xFract="0.94007713"
                           y3="4.26674"
                           yFract="0.95131011"
                           z3="8.81066"
                           zFract="0.38718931"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78213"
                           xFract="0.45060776"
                           y3="4.26713"
                           yFract="0.95139706"
                           z3="8.65291"
                           zFract="0.38705569"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05879"
                           xFract="0.13461239"
                           y3="0.63102"
                           yFract="0.14069189"
                           z3="5.39364"
                           zFract="0.25019889"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36672"
                           xFract="0.13936248"
                           y3="2.8650"
                           yFract="0.6387789"
                           z3="5.52329"
                           zFract="0.2488068"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64796"
                           xFract="0.63287855"
                           y3="0.65169"
                           yFract="0.14530046"
                           z3="5.5203"
                           zFract="0.24866526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91981"
                           xFract="0.63296231"
                           y3="2.86488"
                           yFract="0.63875214"
                           z3="5.6809"
                           zFract="0.24887127"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23678"
                           xFract="0.28525714"
                           y3="1.32518"
                           yFract="0.29546144"
                           z3="7.67788"
                           zFract="0.35334144"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50632"
                           xFract="0.28532857"
                           y3="3.53446"
                           yFract="0.78804135"
                           z3="7.83647"
                           zFract="0.35346588"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78151"
                           xFract="0.77673319"
                           y3="1.32963"
                           yFract="0.29645361"
                           z3="7.83854"
                           zFract="0.35356622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10181"
                           xFract="0.78375703"
                           y3="3.56467"
                           yFract="0.79477695"
                           z3="7.83566"
                           zFract="0.34588792"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35858"
                           xFract="0.42960672"
                           y3="1.97821"
                           yFract="0.44106066"
                           z3="10.21769"
                           zFract="0.46876485"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05242"
                           xFract="0.94013325"
                           y3="2.07069"
                           yFract="0.46167996"
                           z3="8.65338"
                           zFract="0.38708071"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31414"
                           xFract="0.94029547"
                           y3="4.26554"
                           yFract="0.95104256"
                           z3="8.81146"
                           zFract="0.38722777"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78078"
                           xFract="0.45032455"
                           y3="4.26733"
                           yFract="0.95144166"
                           z3="8.65436"
                           zFract="0.38712762"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05906"
                           xFract="0.13468681"
                           y3="0.63082"
                           yFract="0.1406473"
                           z3="5.39224"
                           zFract="0.25013244"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36588"
                           xFract="0.13922008"
                           y3="2.86482"
                           yFract="0.63873876"
                           z3="5.52386"
                           zFract="0.2488364"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64663"
                           xFract="0.63289575"
                           y3="0.64922"
                           yFract="0.14474975"
                           z3="5.52418"
                           zFract="0.24885616"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9195"
                           xFract="0.63292126"
                           y3="2.86471"
                           yFract="0.63871424"
                           z3="5.68114"
                           zFract="0.24888377"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23719"
                           xFract="0.28518536"
                           y3="1.32654"
                           yFract="0.29576466"
                           z3="7.68042"
                           zFract="0.35345775"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50522"
                           xFract="0.28541133"
                           y3="3.5318"
                           yFract="0.78744827"
                           z3="7.83791"
                           zFract="0.3535414"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78058"
                           xFract="0.77681217"
                           y3="1.3273"
                           yFract="0.29593411"
                           z3="7.83997"
                           zFract="0.35364022"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10276"
                           xFract="0.78417837"
                           y3="3.56253"
                           yFract="0.79429982"
                           z3="7.84005"
                           zFract="0.34609574"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35882"
                           xFract="0.42974086"
                           y3="1.97742"
                           yFract="0.44088452"
                           z3="10.22154"
                           zFract="0.468947"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05338"
                           xFract="0.9407731"
                           y3="2.0666"
                           yFract="0.46076805"
                           z3="8.65556"
                           zFract="0.38718756"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31559"
                           xFract="0.94078793"
                           y3="4.26363"
                           yFract="0.95061671"
                           z3="8.81162"
                           zFract="0.38723432"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77672"
                           xFract="0.44965736"
                           y3="4.26627"
                           yFract="0.95120532"
                           z3="8.65782"
                           zFract="0.38730424"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05902"
                           xFract="0.13467574"
                           y3="0.63085"
                           yFract="0.14065398"
                           z3="5.39246"
                           zFract="0.25014288"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36601"
                           xFract="0.13924188"
                           y3="2.86485"
                           yFract="0.63874545"
                           z3="5.52377"
                           zFract="0.24883173"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64684"
                           xFract="0.63289192"
                           y3="0.64962"
                           yFract="0.14483893"
                           z3="5.52357"
                           zFract="0.24882613"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91955"
                           xFract="0.6329276"
                           y3="2.86474"
                           yFract="0.63872093"
                           z3="5.6811"
                           zFract="0.24888169"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23713"
                           xFract="0.28519709"
                           y3="1.32633"
                           yFract="0.29571784"
                           z3="7.68002"
                           zFract="0.35343941"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50539"
                           xFract="0.28539755"
                           y3="3.53222"
                           yFract="0.78754192"
                           z3="7.83768"
                           zFract="0.35352936"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78073"
                           xFract="0.77680007"
                           y3="1.32767"
                           yFract="0.29601661"
                           z3="7.83974"
                           zFract="0.35362832"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10261"
                           xFract="0.78411161"
                           y3="3.56287"
                           yFract="0.79437562"
                           z3="7.83935"
                           zFract="0.3460626"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35878"
                           xFract="0.4297198"
                           y3="1.97754"
                           yFract="0.44091128"
                           z3="10.22093"
                           zFract="0.46891815"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05322"
                           xFract="0.94066997"
                           y3="2.06725"
                           yFract="0.46091297"
                           z3="8.65521"
                           zFract="0.38717043"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31536"
                           xFract="0.94070903"
                           y3="4.26394"
                           yFract="0.95068582"
                           z3="8.8116"
                           zFract="0.38723352"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77737"
                           xFract="0.44976415"
                           y3="4.26644"
                           yFract="0.95124322"
                           z3="8.65727"
                           zFract="0.38727615"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05868"
                           xFract="0.13469108"
                           y3="0.63012"
                           yFract="0.14049122"
                           z3="5.39322"
                           zFract="0.25018091"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3655"
                           xFract="0.13913995"
                           y3="2.86488"
                           yFract="0.63875214"
                           z3="5.52379"
                           zFract="0.24883409"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64684"
                           xFract="0.63301187"
                           y3="0.64854"
                           yFract="0.14459814"
                           z3="5.52423"
                           zFract="0.24885905"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91953"
                           xFract="0.63293373"
                           y3="2.86465"
                           yFract="0.63870086"
                           z3="5.68108"
                           zFract="0.24888095"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23867"
                           xFract="0.28554923"
                           y3="1.32584"
                           yFract="0.29560859"
                           z3="7.68105"
                           zFract="0.35348435"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50572"
                           xFract="0.2856335"
                           y3="3.53067"
                           yFract="0.78719633"
                           z3="7.83808"
                           zFract="0.35354986"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78104"
                           xFract="0.7770899"
                           y3="1.3256"
                           yFract="0.29555508"
                           z3="7.83953"
                           zFract="0.35362098"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10083"
                           xFract="0.7839574"
                           y3="3.56116"
                           yFract="0.79399436"
                           z3="7.84151"
                           zFract="0.34617244"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35905"
                           xFract="0.42976311"
                           y3="1.97762"
                           yFract="0.44092912"
                           z3="10.22184"
                           zFract="0.46896015"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05201"
                           xFract="0.94066039"
                           y3="2.06523"
                           yFract="0.4604626"
                           z3="8.65582"
                           zFract="0.38720606"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31552"
                           xFract="0.94067777"
                           y3="4.2645"
                           yFract="0.95081068"
                           z3="8.81158"
                           zFract="0.38723118"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77683"
                           xFract="0.44978636"
                           y3="4.2653"
                           yFract="0.95098905"
                           z3="8.65684"
                           zFract="0.38725934"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">-0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-32.46751049</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-32.42531195</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-32.45344431</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0971</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8853757E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.33686744"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.83686841"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.8368686"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.48686589"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.48686608"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.98686705"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.98686724"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05868"
                        xFract="0.13469108"
                        y3="0.63012"
                        yFract="0.14049122"
                        z3="5.39322"
                        zFract="0.25018091"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3655"
                        xFract="0.13913995"
                        y3="2.86488"
                        yFract="0.63875214"
                        z3="5.52379"
                        zFract="0.24883409"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64684"
                        xFract="0.63301187"
                        y3="0.64854"
                        yFract="0.14459814"
                        z3="5.52423"
                        zFract="0.24885905"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91953"
                        xFract="0.63293373"
                        y3="2.86465"
                        yFract="0.63870086"
                        z3="5.68108"
                        zFract="0.24888095"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23867"
                        xFract="0.28554923"
                        y3="1.32584"
                        yFract="0.29560859"
                        z3="7.68105"
                        zFract="0.35348435"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50572"
                        xFract="0.2856335"
                        y3="3.53067"
                        yFract="0.78719633"
                        z3="7.83808"
                        zFract="0.35354986"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.78104"
                        xFract="0.7770899"
                        y3="1.3256"
                        yFract="0.29555508"
                        z3="7.83953"
                        zFract="0.35362098"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10083"
                        xFract="0.7839574"
                        y3="3.56116"
                        yFract="0.79399436"
                        z3="7.84151"
                        zFract="0.34617244"/>
                  <atom elementType="I"
                        id="a17"
                        x3="3.35905"
                        xFract="0.42976311"
                        y3="1.97762"
                        yFract="0.44092912"
                        z3="10.22184"
                        zFract="0.46896015"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.05201"
                        xFract="0.94066039"
                        y3="2.06523"
                        yFract="0.4604626"
                        z3="8.65582"
                        zFract="0.38720606"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.31552"
                        xFract="0.94067777"
                        y3="4.2645"
                        yFract="0.95081068"
                        z3="8.81158"
                        zFract="0.38723118"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.77683"
                        xFract="0.44978636"
                        y3="4.2653"
                        yFract="0.95098905"
                        z3="8.65684"
                        zFract="0.38725934"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="H3Cu16I">
                  <atomArray count="3 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
