<?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 May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-23T11:01:27.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                        id="a1"
                        x3="2.52698619"
                        xFract="0.337104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.23219299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.77322319"
                        xFract="0.337104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="5.02883019"
                        xFract="0.837104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.27506719"
                        xFract="0.837104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.53841299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.651403"
                        xFract="0.487103"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.37573758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.897645"
                        xFract="0.487104"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.153252"
                        xFract="0.987104"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="7.399484"
                        xFract="0.987103"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.68195758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.0265423"
                        xFract="0.13606521"
                        y3="0.60179463"
                        yFract="0.13870333"
                        z3="5.20525893"
                        zFract="0.24960624"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.28436638"
                        xFract="0.13885647"
                        y3="2.76701155"
                        yFract="0.63774865"
                        z3="5.32615001"
                        zFract="0.24800846"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.54636361"
                        xFract="0.63971846"
                        y3="0.60126822"
                        yFract="0.138582"
                        z3="5.35742013"
                        zFract="0.24950728"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78396003"
                        xFract="0.63971852"
                        y3="2.75558579"
                        yFract="0.63511521"
                        z3="5.51080091"
                        zFract="0.24957222"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.16874205"
                        xFract="0.29011381"
                        y3="1.24828101"
                        yFract="0.28770734"
                        z3="7.36743689"
                        zFract="0.35046885"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.41513926"
                        xFract="0.29001874"
                        y3="3.41874695"
                        yFract="0.78796247"
                        z3="7.52129881"
                        zFract="0.35050311"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.65491907"
                        xFract="0.7879172"
                        y3="1.24014167"
                        yFract="0.28583136"
                        z3="7.78106799"
                        zFract="0.36322758"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.91618054"
                        xFract="0.78984638"
                        y3="3.41885091"
                        yFract="0.78798643"
                        z3="7.67310487"
                        zFract="0.35044177"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.17600798"
                        xFract="0.39948639"
                        y3="2.04901507"
                        yFract="0.47226279"
                        z3="8.36537662"
                        zFract="0.39472202"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.17084425"
                        xFract="0.58994658"
                        y3="0.38110726"
                        yFract="0.08783868"
                        z3="8.30574361"
                        zFract="0.39471045"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.05362902"
                        xFract="0.97454106"
                        y3="2.04941002"
                        yFract="0.47235382"
                        z3="8.54088264"
                        zFract="0.39469204"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.06059617"
                        xFract="0.16819808"
                        y3="0.38119399"
                        yFract="0.08785867"
                        z3="8.17709656"
                        zFract="0.39473456"/>
                  <atom elementType="H"
                        id="a21"
                        x3="7.11086854"
                        xFract="0.97425331"
                        y3="3.89228223"
                        yFract="0.89710422"
                        z3="8.6709574"
                        zFract="0.39469671"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.61187757"
                        xFract="0.58997753"
                        y3="2.889284"
                        yFract="0.66593035"
                        z3="8.48255966"
                        zFract="0.39469989"/>
               </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 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="H6Ni16">
                  <atomArray count="6 16" elementType="H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">939.0944</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                        id="a1"
                        x3="2.52698619"
                        xFract="0.337104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.23219299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.77322319"
                        xFract="0.337104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="5.02883019"
                        xFract="0.837104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.27506719"
                        xFract="0.837104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.53841299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.651403"
                        xFract="0.487103"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.37573758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.897645"
                        xFract="0.487104"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.153252"
                        xFract="0.987104"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="7.399484"
                        xFract="0.987103"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.68195758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.02654232"
                        xFract="0.13606521"
                        y3="0.60179463"
                        yFract="0.13870333"
                        z3="5.20525889"
                        zFract="0.24960624"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.28436636"
                        xFract="0.13885647"
                        y3="2.76701155"
                        yFract="0.63774865"
                        z3="5.32615011"
                        zFract="0.24800847"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.5463636"
                        xFract="0.63971846"
                        y3="0.60126824"
                        yFract="0.138582"
                        z3="5.35742013"
                        zFract="0.24950728"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78396005"
                        xFract="0.63971852"
                        y3="2.75558579"
                        yFract="0.63511521"
                        z3="5.51080099"
                        zFract="0.24957222"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.16874208"
                        xFract="0.29011381"
                        y3="1.24828103"
                        yFract="0.28770734"
                        z3="7.36743683"
                        zFract="0.35046885"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.41513927"
                        xFract="0.29001874"
                        y3="3.41874694"
                        yFract="0.78796247"
                        z3="7.52129877"
                        zFract="0.35050311"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.65491907"
                        xFract="0.7879172"
                        y3="1.24014165"
                        yFract="0.28583136"
                        z3="7.78106807"
                        zFract="0.36322758"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.91618051"
                        xFract="0.78984638"
                        y3="3.41885089"
                        yFract="0.78798643"
                        z3="7.67310488"
                        zFract="0.35044177"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.17600796"
                        xFract="0.39948639"
                        y3="2.04901506"
                        yFract="0.47226279"
                        z3="8.36537666"
                        zFract="0.39472202"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.17084427"
                        xFract="0.58994658"
                        y3="0.38110728"
                        yFract="0.08783868"
                        z3="8.30574359"
                        zFract="0.39471045"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.05362905"
                        xFract="0.97454106"
                        y3="2.04941004"
                        yFract="0.47235382"
                        z3="8.54088268"
                        zFract="0.39469204"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.06059619"
                        xFract="0.16819808"
                        y3="0.38119401"
                        yFract="0.08785867"
                        z3="8.17709662"
                        zFract="0.39473456"/>
                  <atom elementType="H"
                        id="a21"
                        x3="7.11086856"
                        xFract="0.97425331"
                        y3="3.89228225"
                        yFract="0.89710422"
                        z3="8.67095737"
                        zFract="0.39469671"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.61187756"
                        xFract="0.58997753"
                        y3="2.889284"
                        yFract="0.66593035"
                        z3="8.48255968"
                        zFract="0.39469989"/>
               </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 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="H6Ni16">
                  <atomArray count="6 16" elementType="H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">939.0944</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">0.0200</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">166.0000</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="2">PAW_PBE Ni 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Ni H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">58.690 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 6</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
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                           yFract="0.83710442"
                           z3="1.3853"
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                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
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                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
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                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
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                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
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                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
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                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
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                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
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                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
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                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
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                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
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                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
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                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
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                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
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                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
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                           xFract="0.39948623"
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                           yFract="0.47226393"
                           z3="8.36538"
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                           x3="3.17084"
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                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
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                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
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                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
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                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
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                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
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                  <bondArray>
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                     <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 a13" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
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                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
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                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.33710467"
                           y3="1.4626"
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                           z3="1.23219"
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                           x3="3.77322"
                           xFract="0.33710315"
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                           yFract="0.83710442"
                           z3="1.3853"
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                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
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                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
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                           x3="3.6514"
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                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
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                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
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                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
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                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
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                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
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                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
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                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
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                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
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                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
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                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
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                           yFract="0.28583098"
                           z3="7.78107"
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                           yFract="0.08783931"
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                           y3="2.04941"
                           yFract="0.47235382"
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                     <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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.15601"
                           xFract="0.39548918"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39478183"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39719003"
                           y3="2.06902"
                           yFract="0.47687358"
                           z3="8.36538"
                           zFract="0.39468764"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.40178242"
                           y3="2.02902"
                           yFract="0.46765427"
                           z3="8.36538"
                           zFract="0.3947567"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.38538"
                           zFract="0.39569698"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.34538"
                           zFract="0.39374736"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.19084"
                           xFract="0.59394247"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39465062"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.15084"
                           xFract="0.58594836"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39476994"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58764922"
                           y3="0.40111"
                           yFract="0.09244897"
                           z3="8.30574"
                           zFract="0.39467575"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.59224161"
                           y3="0.36111"
                           yFract="0.08322965"
                           z3="8.30574"
                           zFract="0.39474481"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.32574"
                           zFract="0.39568509"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.28574"
                           zFract="0.39373547"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.07363"
                           xFract="0.97853831"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39463225"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03363"
                           xFract="0.97054421"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39475157"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </atomArray>
                  <bondArray>
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                     <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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97224506"
                           y3="2.06941"
                           yFract="0.47696347"
                           z3="8.54088"
                           zFract="0.39465738"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
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                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
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                     <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"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
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                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97683745"
                           y3="2.02941"
                           yFract="0.46774416"
                           z3="8.54088"
                           zFract="0.39472644"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.56088"
                           zFract="0.39566672"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.52088"
                           zFract="0.3937171"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0806"
                           xFract="0.17219636"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39467507"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0406"
                           xFract="0.16420225"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39479438"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.16590311"
                           y3="0.40119"
                           yFract="0.09246741"
                           z3="8.1771"
                           zFract="0.39470019"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1704955"
                           y3="0.36119"
                           yFract="0.08324809"
                           z3="8.1771"
                           zFract="0.39476925"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1971"
                           zFract="0.39570953"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1571"
                           zFract="0.39375991"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.13087"
                           xFract="0.97825091"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39463718"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.09087"
                           xFract="0.97025681"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39475649"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97195766"
                           y3="3.91228"
                           yFract="0.90171336"
                           z3="8.67096"
                           zFract="0.39466231"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97655005"
                           y3="3.87228"
                           yFract="0.89249405"
                           z3="8.67096"
                           zFract="0.39473137"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.69096"
                           zFract="0.39567165"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.65096"
                           zFract="0.39372202"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39469991"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.63188"
                           xFract="0.59397553"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39464025"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.59188"
                           xFract="0.58598142"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.48256"
                           zFract="0.39475956"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58768228"
                           y3="2.90928"
                           yFract="0.67053909"
                           z3="8.48256"
                           zFract="0.39466538"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.59227467"
                           y3="2.86928"
                           yFract="0.66131977"
                           z3="8.48256"
                           zFract="0.39473444"/>
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                  <bondArray>
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                     <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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
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                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.50256"
                           zFract="0.39567472"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.02654"
                           xFract="0.13606528"
                           y3="0.60179"
                           yFract="0.13870226"
                           z3="5.20526"
                           zFract="0.24960631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28437"
                           xFract="0.13885737"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32615"
                           zFract="0.24800845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54636"
                           xFract="0.63971753"
                           y3="0.60127"
                           yFract="0.13858241"
                           z3="5.35742"
                           zFract="0.24950728"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63971803"
                           y3="2.75559"
                           yFract="0.63511618"
                           z3="5.5108"
                           zFract="0.24957217"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16874"
                           xFract="0.29011352"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36744"
                           zFract="0.35046901"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41514"
                           xFract="0.29001854"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.5213"
                           zFract="0.35050316"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65492"
                           xFract="0.78791758"
                           y3="1.24014"
                           yFract="0.28583098"
                           z3="7.78107"
                           zFract="0.36322768"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91618"
                           xFract="0.78984638"
                           y3="3.41885"
                           yFract="0.78798622"
                           z3="7.6731"
                           zFract="0.35044154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17601"
                           xFract="0.39948623"
                           y3="2.04902"
                           yFract="0.47226393"
                           z3="8.36538"
                           zFract="0.39472217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17084"
                           xFract="0.58994542"
                           y3="0.38111"
                           yFract="0.08783931"
                           z3="8.30574"
                           zFract="0.39471028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05363"
                           xFract="0.97454126"
                           y3="2.04941"
                           yFract="0.47235382"
                           z3="8.54088"
                           zFract="0.39469191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0606"
                           xFract="0.1681993"
                           y3="0.38119"
                           yFract="0.08785775"
                           z3="8.1771"
                           zFract="0.39473472"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11087"
                           xFract="0.97425386"
                           y3="3.89228"
                           yFract="0.89710371"
                           z3="8.67096"
                           zFract="0.39469684"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61188"
                           xFract="0.58997847"
                           y3="2.88928"
                           yFract="0.66592943"
                           z3="8.46256"
                           zFract="0.3937251"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H6Ni16">
                     <atomArray count="6 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="22">-0.006 -0.006 -0.005 -0.006 -0.007 -0.008 -0.007 -0.007 -0.006 -0.005 -0.006 -0.006 -0.001 -0.001 0.000 -0.001 -0.002 0.000 -0.002 0.000 -0.002 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="22">-0.025 -0.025 -0.025 -0.025 -0.027 -0.027 -0.027 -0.027 -0.020 -0.022 -0.020 -0.020 -0.006 -0.006 -0.002 -0.006 0.000 -0.000 0.000 -0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="22">0.707 0.707 0.703 0.707 0.695 0.715 0.695 0.695 0.602 0.586 0.602 0.602 0.020 0.020 -0.040 0.020 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="22">0.676 0.677 0.673 0.677 0.661 0.680 0.661 0.660 0.577 0.559 0.577 0.576 0.013 0.013 -0.041 0.013 -0.001 0.000 -0.001 0.000 -0.001 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.082</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.309</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">8.038</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">7.646</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="18">f f f f f f f f f f f f f f f f f f</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="18">1314.146897 1313.495385 1266.656145 1210.570727 1204.089878 1175.822388 1174.739241 1114.509111 1113.767606 1095.298169 1077.774883 1076.746576 1052.163209 817.955506 657.093813 653.193690 600.144070 596.216102</array>
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                     <array dataType="xsd:double" dictRef="cc:coords" size="66">2.526986 1.462599 1.232193 3.773223 3.631958 1.385303 5.028830 1.462599 1.385303 6.275067 3.631958 1.538413 3.651403 2.113403 3.375738 4.897645 4.282762 3.528848 6.153252 2.113403 3.528848 7.399484 4.282762 3.681958 1.026542 0.601795 5.205259 2.284366 2.767012 5.326150 3.546364 0.601268 5.357420 4.783960 2.755586 5.510801 2.168742 1.248281 7.367437 3.415139 3.418747 7.521299 4.654919 1.240142 7.781068 5.916181 3.418851 7.673105 3.176008 2.049015 8.365377 3.170844 0.381107 8.305744 6.053629 2.049410 8.540883 1.060596 0.381194 8.177097 7.110869 3.892282 8.670957 4.611878 2.889284 8.482560</array>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-73.23098178</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-73.17673083</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-73.21289813</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.5265</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.4502104E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</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="Ni"
                        id="a1"
                        x3="2.52699"
                        xFract="0.33710467"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.23219"
                        zFract="0.04999484"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.77322"
                        xFract="0.33710315"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.3853"
                        zFract="0.04999486"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="5.02883"
                        xFract="0.83710387"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.3853"
                        zFract="0.04999485"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.27507"
                        xFract="0.83710435"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.53841"
                        zFract="0.04999484"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.6514"
                        xFract="0.48710269"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.37574"
                        zFract="0.14999513"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.89765"
                        xFract="0.48710518"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.52885"
                        zFract="0.14999509"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.15325"
                        xFract="0.98710389"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.52885"
                        zFract="0.14999511"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="7.39948"
                        xFract="0.98710238"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.68196"
                        zFract="0.14999513"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.02654"
                        xFract="0.13606528"
                        y3="0.60179"
                        yFract="0.13870226"
                        z3="5.20526"
                        zFract="0.24960631"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.28437"
                        xFract="0.13885737"
                        y3="2.76701"
                        yFract="0.63774829"
                        z3="5.32615"
                        zFract="0.24800845"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.54636"
                        xFract="0.63971753"
                        y3="0.60127"
                        yFract="0.13858241"
                        z3="5.35742"
                        zFract="0.24950728"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78396"
                        xFract="0.63971803"
                        y3="2.75559"
                        yFract="0.63511618"
                        z3="5.5108"
                        zFract="0.24957217"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.16874"
                        xFract="0.29011352"
                        y3="1.24828"
                        yFract="0.28770711"
                        z3="7.36744"
                        zFract="0.35046901"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.41514"
                        xFract="0.29001854"
                        y3="3.41875"
                        yFract="0.78796317"
                        z3="7.5213"
                        zFract="0.35050316"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.65492"
                        xFract="0.78791758"
                        y3="1.24014"
                        yFract="0.28583098"
                        z3="7.78107"
                        zFract="0.36322768"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.91618"
                        xFract="0.78984638"
                        y3="3.41885"
                        yFract="0.78798622"
                        z3="7.6731"
                        zFract="0.35044154"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.17601"
                        xFract="0.39948623"
                        y3="2.04902"
                        yFract="0.47226393"
                        z3="8.36538"
                        zFract="0.39472217"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.17084"
                        xFract="0.58994542"
                        y3="0.38111"
                        yFract="0.08783931"
                        z3="8.30574"
                        zFract="0.39471028"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.05363"
                        xFract="0.97454126"
                        y3="2.04941"
                        yFract="0.47235382"
                        z3="8.54088"
                        zFract="0.39469191"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.0606"
                        xFract="0.1681993"
                        y3="0.38119"
                        yFract="0.08785775"
                        z3="8.1771"
                        zFract="0.39473472"/>
                  <atom elementType="H"
                        id="a21"
                        x3="7.11087"
                        xFract="0.97425386"
                        y3="3.89228"
                        yFract="0.89710371"
                        z3="8.67096"
                        zFract="0.39469684"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.61188"
                        xFract="0.58997847"
                        y3="2.88928"
                        yFract="0.66592943"
                        z3="8.46256"
                        zFract="0.3937251"/>
               </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 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" 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="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="H6Ni16">
                  <atomArray count="6 16" elementType="H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">939.0944</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
