
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1

_chemical_name_common                  '801_vasp'
_cell_length_a                         18.076185
_cell_length_b                         18.076185
_cell_length_c                         18.076185
_cell_angle_alpha                      90.000000
_cell_angle_beta                       90.000000
_cell_angle_gamma                      90.000000
_cell_volume                           5906.365908
_space_group_name_H-M_alt              'P 1'
_space_group_IT_number                 1

loop_
_space_group_symop_operation_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Zr1         1.0     0.137478     0.005443     0.509240    Biso  1.000000 Zr
   Zr2         1.0     0.863846     0.992968     0.490779    Biso  1.000000 Zr
   Zr3         1.0     0.363832     0.492147     0.509062    Biso  1.000000 Zr
   Zr4         1.0     0.637240     0.506249     0.490567    Biso  1.000000 Zr
   Zr5         1.0     0.363642     0.006539     0.986977    Biso  1.000000 Zr
   Zr6         1.0     0.636802     0.992285     0.012148    Biso  1.000000 Zr
   Zr7         1.0     0.136868     0.493048     0.987805    Biso  1.000000 Zr
   Zr8         1.0     0.863670     0.506487     0.012308    Biso  1.000000 Zr
   Zr9         1.0     0.015134     0.636318     0.010671    Biso  1.000000 Zr
   Zr10        1.0     0.985252     0.363115     0.989088    Biso  1.000000 Zr
   Zr11        1.0     0.015066     0.862627     0.488068    Biso  1.000000 Zr
   Zr12        1.0     0.986318     0.135708     0.511968    Biso  1.000000 Zr
   Zr13        1.0     0.484990     0.862913     0.010417    Biso  1.000000 Zr
   Zr14        1.0     0.515403     0.135856     0.988915    Biso  1.000000 Zr
   Zr15        1.0     0.485245     0.635761     0.488531    Biso  1.000000 Zr
   Zr16        1.0     0.515852     0.362675     0.511032    Biso  1.000000 Zr
   Zr17        1.0     0.509844     0.510638     0.639166    Biso  1.000000 Zr
   Zr18        1.0     0.491240     0.487863     0.360427    Biso  1.000000 Zr
   Zr19        1.0     0.988178     0.510948     0.861190    Biso  1.000000 Zr
   Zr20        1.0     0.012381     0.488512     0.138725    Biso  1.000000 Zr
   Zr21        1.0     0.512366     0.988294     0.860862    Biso  1.000000 Zr
   Zr22        1.0     0.488203     0.010263     0.138474    Biso  1.000000 Zr
   Zr23        1.0     0.991602     0.987226     0.639074    Biso  1.000000 Zr
   Zr24        1.0     0.009632     0.011082     0.360650    Biso  1.000000 Zr
   O1          1.0     0.205867     0.905259     0.502880    Biso  1.000000 O
   O2          1.0     0.190023     0.121882     0.522360    Biso  1.000000 O
   O3          1.0     0.190591     0.993965     0.621792    Biso  1.000000 O
   O4          1.0     0.203857     0.017397     0.404569    Biso  1.000000 O
   O5          1.0     0.073709     0.085395     0.439223    Biso  1.000000 O
   O6          1.0     0.795215     0.092864     0.495784    Biso  1.000000 O
   O7          1.0     0.811017     0.876154     0.478132    Biso  1.000000 O
   O8          1.0     0.810319     0.002685     0.376880    Biso  1.000000 O
   O9          1.0     0.797157     0.981123     0.594978    Biso  1.000000 O
   O10         1.0     0.927512     0.913255     0.560712    Biso  1.000000 O
   O11         1.0     0.294488     0.591498     0.504604    Biso  1.000000 O
   O12         1.0     0.311694     0.375228     0.522010    Biso  1.000000 O
   O13         1.0     0.310629     0.501385     0.623598    Biso  1.000000 O
   O14         1.0     0.297120     0.480184     0.404858    Biso  1.000000 O
   O15         1.0     0.427921     0.413152     0.438846    Biso  1.000000 O
   O16         1.0     0.706493     0.406684     0.495248    Biso  1.000000 O
   O17         1.0     0.689291     0.623086     0.478304    Biso  1.000000 O
   O18         1.0     0.690394     0.497022     0.376645    Biso  1.000000 O
   O19         1.0     0.703883     0.517917     0.594872    Biso  1.000000 O
   O20         1.0     0.573137     0.585311     0.560919    Biso  1.000000 O
   O21         1.0     0.294376     0.906794     0.990260    Biso  1.000000 O
   O22         1.0     0.311676     0.123275     0.973928    Biso  1.000000 O
   O23         1.0     0.313929     0.998224     0.872660    Biso  1.000000 O
   O24         1.0     0.294631     0.017750     0.090647    Biso  1.000000 O
   O25         1.0     0.426208     0.085514     0.059303    Biso  1.000000 O
   O26         1.0     0.706025     0.092325     0.009104    Biso  1.000000 O
   O27         1.0     0.688648     0.875651     0.025178    Biso  1.000000 O
   O28         1.0     0.686855    -0.000037     0.126319    Biso  1.000000 O
   O29         1.0     0.705967     0.981028     0.908762    Biso  1.000000 O
   O30         1.0     0.574204     0.913403     0.940102    Biso  1.000000 O
   O31         1.0     0.205915     0.592830     0.991659    Biso  1.000000 O
   O32         1.0     0.189037     0.376486     0.972713    Biso  1.000000 O
   O33         1.0     0.187098     0.502756     0.873670    Biso  1.000000 O
   O34         1.0     0.205993     0.480769     0.091012    Biso  1.000000 O
   O35         1.0     0.074453     0.413479     0.059229    Biso  1.000000 O
   O36         1.0     0.794658     0.406421     0.009230    Biso  1.000000 O
   O37         1.0     0.811564     0.622970     0.025159    Biso  1.000000 O
   O38         1.0     0.813763     0.498799     0.126356    Biso  1.000000 O
   O39         1.0     0.794716     0.517389     0.908700    Biso  1.000000 O
   O40         1.0     0.926030     0.585504     0.940136    Biso  1.000000 O
   O41         1.0     0.014819     0.704448     0.906470    Biso  1.000000 O
   O42         1.0     0.030849     0.687586     0.123101    Biso  1.000000 O
   O43         1.0     0.125134     0.687751     0.005552    Biso  1.000000 O
   O44         1.0     0.907902     0.705217     0.023228    Biso  1.000000 O
   O45         1.0     0.938121     0.574080     0.084950    Biso  1.000000 O
   O46         1.0     0.986262     0.294923     0.093266    Biso  1.000000 O
   O47         1.0     0.969173     0.311607     0.876413    Biso  1.000000 O
   O48         1.0     0.875349     0.311546     0.994495    Biso  1.000000 O
   O49         1.0     0.092609     0.294327     0.973527    Biso  1.000000 O
   O50         1.0     0.062466     0.425931     0.914676    Biso  1.000000 O
   O51         1.0     0.016521     0.793895     0.591868    Biso  1.000000 O
   O52         1.0     0.026668     0.812306     0.374488    Biso  1.000000 O
   O53         1.0     0.124773     0.810449     0.489982    Biso  1.000000 O
   O54         1.0     0.907613     0.794081     0.477504    Biso  1.000000 O
   O55         1.0     0.935719     0.925280     0.415505    Biso  1.000000 O
   O56         1.0     0.984729     0.204513     0.407875    Biso  1.000000 O
   O57         1.0     0.973276     0.186095     0.625283    Biso  1.000000 O
   O58         1.0     0.876265     0.187622     0.509276    Biso  1.000000 O
   O59         1.0     0.093535     0.204052     0.524071    Biso  1.000000 O
   O60         1.0     0.065124     0.072690     0.584405    Biso  1.000000 O
   O61         1.0     0.485421     0.794713     0.906434    Biso  1.000000 O
   O62         1.0     0.469043     0.811271     0.123103    Biso  1.000000 O
   O63         1.0     0.374863     0.811774     0.005277    Biso  1.000000 O
   O64         1.0     0.592137     0.793576     0.023448    Biso  1.000000 O
   O65         1.0     0.562249     0.924753     0.084862    Biso  1.000000 O
   O66         1.0     0.515307     0.203916     0.093172    Biso  1.000000 O
   O67         1.0     0.530755     0.187292     0.876220    Biso  1.000000 O
   O68         1.0     0.625475     0.187284     0.994006    Biso  1.000000 O
   O69         1.0     0.408205     0.205296     0.976032    Biso  1.000000 O
   O70         1.0     0.438160     0.073932     0.914455    Biso  1.000000 O
   O71         1.0     0.483372     0.703860     0.592328    Biso  1.000000 O
   O72         1.0     0.473220     0.686629     0.375135    Biso  1.000000 O
   O73         1.0     0.375014     0.686622     0.490804    Biso  1.000000 O
   O74         1.0     0.592422     0.704816     0.478191    Biso  1.000000 O
   O75         1.0     0.564711     0.573824     0.415669    Biso  1.000000 O
   O76         1.0     0.517326     0.294620     0.407332    Biso  1.000000 O
   O77         1.0     0.527548     0.311989     0.624534    Biso  1.000000 O
   O78         1.0     0.625940     0.311555     0.508801    Biso  1.000000 O
   O79         1.0     0.408654     0.293649     0.522154    Biso  1.000000 O
   O80         1.0     0.436362     0.424778     0.583987    Biso  1.000000 O
   O81         1.0     0.405675     0.511194     0.705967    Biso  1.000000 O
   O82         1.0     0.622301     0.522340     0.691000    Biso  1.000000 O
   O83         1.0     0.501914     0.624729     0.688807    Biso  1.000000 O
   O84         1.0     0.520247     0.407007     0.707132    Biso  1.000000 O
   O85         1.0     0.571703     0.447611     0.566972    Biso  1.000000 O
   O86         1.0     0.595629     0.487080     0.293988    Biso  1.000000 O
   O87         1.0     0.378678     0.476076     0.308704    Biso  1.000000 O
   O88         1.0     0.498962     0.373814     0.310871    Biso  1.000000 O
   O89         1.0     0.480526     0.591614     0.292539    Biso  1.000000 O
   O90         1.0     0.429312     0.550808     0.432710    Biso  1.000000 O
   O91         1.0     0.091102     0.510875     0.792108    Biso  1.000000 O
   O92         1.0     0.874863     0.522510     0.811366    Biso  1.000000 O
   O93         1.0     0.995314     0.624804     0.810555    Biso  1.000000 O
   O94         1.0     0.974176     0.406142     0.793101    Biso  1.000000 O
   O95         1.0     0.927863     0.447798     0.934565    Biso  1.000000 O
   O96         1.0     0.909988     0.491345     0.207735    Biso  1.000000 O
   O97         1.0     0.125863     0.475714     0.188333    Biso  1.000000 O
   O98         1.0     0.004648     0.374613     0.189373    Biso  1.000000 O
   O99         1.0     0.028167     0.592801     0.206266    Biso  1.000000 O
   O100        1.0     0.072829     0.551366     0.065295    Biso  1.000000 O
   O101        1.0     0.410406     0.990430     0.791687    Biso  1.000000 O
   O102        1.0     0.625962     0.975749     0.811328    Biso  1.000000 O
   O103        1.0     0.504751     0.874076     0.810229    Biso  1.000000 O
   O104        1.0     0.527700     0.092331     0.793247    Biso  1.000000 O
   O105        1.0     0.572848     0.051116     0.934473    Biso  1.000000 O
   O106        1.0     0.590631     0.007449     0.207677    Biso  1.000000 O
   O107        1.0     0.374712     0.023064     0.188026    Biso  1.000000 O
   O108        1.0     0.496313     0.124388     0.189319    Biso  1.000000 O
   O109        1.0     0.472199     0.906128     0.206137    Biso  1.000000 O
   O110        1.0     0.427637     0.947825     0.064825    Biso  1.000000 O
   O111        1.0     0.096076     0.985913     0.704966    Biso  1.000000 O
   O112        1.0     0.878746     0.975673     0.691056    Biso  1.000000 O
   O113        1.0     0.998645     0.873199     0.688366    Biso  1.000000 O
   O114        1.0     0.979531     0.090929     0.707808    Biso  1.000000 O
   O115        1.0     0.929737     0.050917     0.567234    Biso  1.000000 O
   O116        1.0     0.905026     0.012612     0.294163    Biso  1.000000 O
   O117        1.0     0.122128     0.022663     0.308586    Biso  1.000000 O
   O118        1.0     0.002294     0.125352     0.311233    Biso  1.000000 O
   O119        1.0     0.019596     0.907532     0.292090    Biso  1.000000 O
   O120        1.0     0.071206     0.947611     0.432425    Biso  1.000000 O
   O121        1.0     0.439846     0.937905     0.933638    Biso  1.000000 O
   O122        1.0     0.560599     0.060779     0.065725    Biso  1.000000 O
   O123        1.0     0.060438     0.561473     0.934120    Biso  1.000000 O
   O124        1.0     0.939984     0.438062     0.065847    Biso  1.000000 O
   O125        1.0     0.061977     0.937094     0.563795    Biso  1.000000 O
   O126        1.0     0.939199     0.060940     0.435827    Biso  1.000000 O
   O127        1.0     0.438788     0.560278     0.564221    Biso  1.000000 O
   O128        1.0     0.562247     0.438162     0.435446    Biso  1.000000 O
   C1          1.0     0.162476     0.187106     0.524218    Biso  1.000000 C
   C2          1.0     0.214147     0.251687     0.525473    Biso  1.000000 C
   C3          1.0     0.189989     0.836791     0.495866    Biso  1.000000 C
   C4          1.0     0.253859     0.785199     0.495020    Biso  1.000000 C
   C5          1.0     0.838764     0.810815     0.477196    Biso  1.000000 C
   C6          1.0     0.787001     0.746327     0.476292    Biso  1.000000 C
   C7          1.0     0.811089     0.161372     0.503090    Biso  1.000000 C
   C8          1.0     0.747182     0.212942     0.503976    Biso  1.000000 C
   C9          1.0     0.339711     0.309926     0.523058    Biso  1.000000 C
   C10         1.0     0.288216     0.245246     0.524803    Biso  1.000000 C
   C11         1.0     0.309937     0.660094     0.497030    Biso  1.000000 C
   C12         1.0     0.245905     0.711421     0.495842    Biso  1.000000 C
   C13         1.0     0.661342     0.688368     0.477605    Biso  1.000000 C
   C14         1.0     0.712949     0.752950     0.476578    Biso  1.000000 C
   C15         1.0     0.691037     0.338097     0.502631    Biso  1.000000 C
   C16         1.0     0.755079     0.286738     0.503664    Biso  1.000000 C
   C17         1.0     0.339284     0.188556     0.973669    Biso  1.000000 C
   C18         1.0     0.287494     0.253132     0.971226    Biso  1.000000 C
   C19         1.0     0.309881     0.838285     0.998151    Biso  1.000000 C
   C20         1.0     0.245948     0.786760     0.998872    Biso  1.000000 C
   C21         1.0     0.661047     0.810365     0.025477    Biso  1.000000 C
   C22         1.0     0.712962     0.745907     0.027390    Biso  1.000000 C
   C23         1.0     0.690477     0.160835     0.001260    Biso  1.000000 C
   C24         1.0     0.754406     0.212453     0.000772    Biso  1.000000 C
   C25         1.0     0.161563     0.311135     0.971682    Biso  1.000000 C
   C26         1.0     0.213404     0.246612     0.969617    Biso  1.000000 C
   C27         1.0     0.190227     0.661381     0.998967    Biso  1.000000 C
   C28         1.0     0.254068     0.712986     0.999549    Biso  1.000000 C
   C29         1.0     0.838999     0.688329     0.025290    Biso  1.000000 C
   C30         1.0     0.787042     0.752718     0.027162    Biso  1.000000 C
   C31         1.0     0.810268     0.337899     0.001515    Biso  1.000000 C
   C32         1.0     0.746388     0.286259     0.000848    Biso  1.000000 C
   C33         1.0     0.033667     0.661196     0.188625    Biso  1.000000 C
   C34         1.0     0.039017     0.713584     0.252261    Biso  1.000000 C
   C35         1.0     0.008562     0.688720     0.837828    Biso  1.000000 C
   C36         1.0     0.012882     0.752641     0.786033    Biso  1.000000 C
   C37         1.0     0.967574     0.337734     0.810836    Biso  1.000000 C
   C38         1.0     0.962614     0.285209     0.747186    Biso  1.000000 C
   C39         1.0     0.992143     0.310649     0.162021    Biso  1.000000 C
   C40         1.0     0.988029     0.246493     0.213673    Biso  1.000000 C
   C41         1.0     0.026473     0.839001     0.309039    Biso  1.000000 C
   C42         1.0     0.031547     0.787152     0.245063    Biso  1.000000 C
   C43         1.0     0.010498     0.809227     0.660652    Biso  1.000000 C
   C44         1.0     0.013371     0.744970     0.712141    Biso  1.000000 C
   C45         1.0     0.972407     0.159409     0.690703    Biso  1.000000 C
   C46         1.0     0.966222     0.211347     0.754592    Biso  1.000000 C
   C47         1.0     0.990536     0.189343     0.339048    Biso  1.000000 C
   C48         1.0     0.987615     0.253772     0.287629    Biso  1.000000 C
   C49         1.0     0.466434     0.837719     0.188578    Biso  1.000000 C
   C50         1.0     0.461008     0.785527     0.252451    Biso  1.000000 C
   C51         1.0     0.491760     0.810269     0.837730    Biso  1.000000 C
   C52         1.0     0.487701     0.745973     0.786290    Biso  1.000000 C
   C53         1.0     0.532963     0.160775     0.810757    Biso  1.000000 C
   C54         1.0     0.537708     0.212956     0.746893    Biso  1.000000 C
   C55         1.0     0.509213     0.188288     0.161856    Biso  1.000000 C
   C56         1.0     0.513233     0.252542     0.213370    Biso  1.000000 C
   C57         1.0     0.473481     0.660116     0.309593    Biso  1.000000 C
   C58         1.0     0.468339     0.711916     0.245568    Biso  1.000000 C
   C59         1.0     0.489792     0.688687     0.661130    Biso  1.000000 C
   C60         1.0     0.486978     0.753152     0.712357    Biso  1.000000 C
   C61         1.0     0.527090     0.338486     0.690064    Biso  1.000000 C
   C62         1.0     0.531790     0.286655     0.754039    Biso  1.000000 C
   C63         1.0     0.510901     0.309856     0.338513    Biso  1.000000 C
   C64         1.0     0.513754     0.245375     0.287306    Biso  1.000000 C
   C65         1.0     0.687494     0.519215     0.663650    Biso  1.000000 C
   C66         1.0     0.751864     0.518907     0.715008    Biso  1.000000 C
   C67         1.0     0.337197     0.510844     0.688654    Biso  1.000000 C
   C68         1.0     0.285297     0.516157     0.752314    Biso  1.000000 C
   C69         1.0     0.313520     0.478933     0.336019    Biso  1.000000 C
   C70         1.0     0.249055     0.479072     0.284724    Biso  1.000000 C
   C71         1.0     0.664090     0.487659     0.311485    Biso  1.000000 C
   C72         1.0     0.716205     0.482693     0.248017    Biso  1.000000 C
   C73         1.0     0.810123     0.518996     0.839780    Biso  1.000000 C
   C74         1.0     0.745201     0.518627     0.788974    Biso  1.000000 C
   C75         1.0     0.159920     0.510090     0.809025    Biso  1.000000 C
   C76         1.0     0.211491     0.514566     0.744924    Biso  1.000000 C
   C77         1.0     0.190560     0.479021     0.160001    Biso  1.000000 C
   C78         1.0     0.255576     0.479095     0.210742    Biso  1.000000 C
   C79         1.0     0.841185     0.492743     0.191125    Biso  1.000000 C
   C80         1.0     0.789751     0.489250     0.255324    Biso  1.000000 C
   C81         1.0     0.690643     0.979256     0.839793    Biso  1.000000 C
   C82         1.0     0.755682     0.979432     0.789089    Biso  1.000000 C
   C83         1.0     0.341473     0.991525     0.807970    Biso  1.000000 C
   C84         1.0     0.290452     0.987240     0.743531    Biso  1.000000 C
   C85         1.0     0.309973     0.019437     0.159569    Biso  1.000000 C
   C86         1.0     0.245028     0.019036     0.210387    Biso  1.000000 C
   C87         1.0     0.659452     0.006148     0.191084    Biso  1.000000 C
   C88         1.0     0.710873     0.009918     0.255330    Biso  1.000000 C
   C89         1.0     0.813610     0.979252     0.663772    Biso  1.000000 C
   C90         1.0     0.749166     0.979468     0.715104    Biso  1.000000 C
   C91         1.0     0.164696     0.986266     0.687030    Biso  1.000000 C
   C92         1.0     0.216799     0.981985     0.750614    Biso  1.000000 C
   C93         1.0     0.187374     0.019118     0.335855    Biso  1.000000 C
   C94         1.0     0.251683     0.018896     0.284367    Biso  1.000000 C
   C95         1.0     0.836572     0.011978     0.311691    Biso  1.000000 C
   C96         1.0     0.784418     0.016765     0.248170    Biso  1.000000 C
   H1          1.0     0.188158     0.306173     0.525596    Biso  1.000000 H
   H2          1.0     0.308663     0.810393     0.495058    Biso  1.000000 H
   H3          1.0     0.409402     0.390433     0.616182    Biso  1.000000 H
   H4          1.0     0.812871     0.691792     0.476183    Biso  1.000000 H
   H5          1.0     0.692395     0.187716     0.503646    Biso  1.000000 H
   H6          1.0     0.592049     0.607894     0.383325    Biso  1.000000 H
   H7          1.0     0.314204     0.190773     0.524576    Biso  1.000000 H
   H8          1.0     0.191135     0.686163     0.496822    Biso  1.000000 H
   H9          1.0     0.093919     0.104651     0.618137    Biso  1.000000 H
   H10         1.0     0.687030     0.807460     0.476791    Biso  1.000000 H
   H11         1.0     0.809838     0.312037     0.502966    Biso  1.000000 H
   H12         1.0     0.908180     0.891477     0.383066    Biso  1.000000 H
   H13         1.0     0.313350     0.307677     0.972293    Biso  1.000000 H
   H14         1.0     0.191108     0.811870     0.997922    Biso  1.000000 H
   H15         1.0     0.091586     0.394700     0.880830    Biso  1.000000 H
   H16         1.0     0.687280     0.691276     0.027461    Biso  1.000000 H
   H17         1.0     0.809235     0.187307     0.001303    Biso  1.000000 H
   H18         1.0     0.909464     0.605771     0.119165    Biso  1.000000 H
   H19         1.0     0.187588     0.192054     0.968844    Biso  1.000000 H
   H20         1.0     0.308928     0.687917     0.999535    Biso  1.000000 H
   H21         1.0     0.409601     0.105496     0.880015    Biso  1.000000 H
   H22         1.0     0.812700     0.807355     0.026901    Biso  1.000000 H
   H23         1.0     0.691549     0.311379     0.001302    Biso  1.000000 H
   H24         1.0     0.590851     0.893000     0.119068    Biso  1.000000 H
   H25         1.0     0.044201     0.688485     0.306913    Biso  1.000000 H
   H26         1.0     0.013833     0.807462     0.811246    Biso  1.000000 H
   H27         1.0     0.960711     0.310292     0.692323    Biso  1.000000 H
   H28         1.0     0.987161     0.191789     0.188190    Biso  1.000000 H
   H29         1.0     0.025861     0.812021     0.190373    Biso  1.000000 H
   H30         1.0     0.013844     0.690210     0.686785    Biso  1.000000 H
   H31         1.0     0.968590     0.186253     0.809441    Biso  1.000000 H
   H32         1.0     0.987121     0.308437     0.313197    Biso  1.000000 H
   H33         1.0     0.455921     0.810899     0.306988    Biso  1.000000 H
   H34         1.0     0.487035     0.691322     0.811899    Biso  1.000000 H
   H35         1.0     0.541752     0.187658     0.692238    Biso  1.000000 H
   H36         1.0     0.513952     0.307196     0.187778    Biso  1.000000 H
   H37         1.0     0.473951     0.686868     0.190948    Biso  1.000000 H
   H38         1.0     0.486214     0.807759     0.686690    Biso  1.000000 H
   H39         1.0     0.527329     0.311735     0.808752    Biso  1.000000 H
   H40         1.0     0.514433     0.190772     0.312998    Biso  1.000000 H
   H41         1.0     0.806428     0.518575     0.689200    Biso  1.000000 H
   H42         1.0     0.310545     0.517773     0.807112    Biso  1.000000 H
   H43         1.0     0.893575     0.622348     0.915972    Biso  1.000000 H
   H44         1.0     0.194524     0.479607     0.310599    Biso  1.000000 H
   H45         1.0     0.691141     0.477523     0.193365    Biso  1.000000 H
   H46         1.0     0.106392     0.376286     0.083667    Biso  1.000000 H
   H47         1.0     0.690788     0.517842     0.815084    Biso  1.000000 H
   H48         1.0     0.186154     0.513926     0.690126    Biso  1.000000 H
   H49         1.0     0.604897     0.622266     0.585858    Biso  1.000000 H
   H50         1.0     0.309968     0.479691     0.184568    Biso  1.000000 H
   H51         1.0     0.814983     0.493682     0.309984    Biso  1.000000 H
   H52         1.0     0.396553     0.376039     0.413546    Biso  1.000000 H
   H53         1.0     0.810063     0.979952     0.815283    Biso  1.000000 H
   H54         1.0     0.315949     0.990622     0.688934    Biso  1.000000 H
   H55         1.0     0.895694     0.876396     0.585707    Biso  1.000000 H
   H56         1.0     0.190623     0.018504     0.184243    Biso  1.000000 H
   H57         1.0     0.685579     0.005463     0.309964    Biso  1.000000 H
   H58         1.0     0.105912     0.122248     0.414827    Biso  1.000000 H
   H59         1.0     0.694629     0.980110     0.689237    Biso  1.000000 H
   H60         1.0     0.191574     0.978190     0.805306    Biso  1.000000 H
   H61         1.0     0.606404     0.876328     0.915919    Biso  1.000000 H
   H62         1.0     0.306253     0.018286     0.310148    Biso  1.000000 H
   H63         1.0     0.809541     0.021975     0.193543    Biso  1.000000 H
   H64         1.0     0.393677     0.122443     0.083091    Biso  1.000000 H
   S1          1.0     0.321734     0.324906     0.696888    Biso  1.000000 S
   S2          1.0     0.678042     0.672213     0.302510    Biso  1.000000 S
   S3          1.0     0.165643     0.153243     0.710650    Biso  1.000000 S
   S4          1.0     0.822098     0.827512     0.302119    Biso  1.000000 S
   S5          1.0     0.138317     0.331660     0.783656    Biso  1.000000 S
   S6          1.0     0.858734     0.683264     0.201925    Biso  1.000000 S
   S7          1.0     0.355341     0.178956     0.795491    Biso  1.000000 S
   S8          1.0     0.641092     0.816030     0.202354    Biso  1.000000 S
   S9          1.0     0.663832     0.792153     0.846095    Biso  1.000000 S
   S10         1.0     0.337985     0.206078     0.157809    Biso  1.000000 S
   S11         1.0     0.662160     0.706603     0.657158    Biso  1.000000 S
   S12         1.0     0.337145     0.290852     0.347023    Biso  1.000000 S
   S13         1.0     0.836879     0.705954     0.844166    Biso  1.000000 S
   S14         1.0     0.164970     0.290900     0.149562    Biso  1.000000 S
   S15         1.0     0.837609     0.791663     0.655604    Biso  1.000000 S
   S16         1.0     0.162207     0.206348     0.340580    Biso  1.000000 S
   H1          1.0     0.269276     0.321793     0.345401    Biso  1.000000 H
   H2          1.0     0.731698     0.679972     0.662017    Biso  1.000000 H
   H3          1.0     0.232052     0.181055     0.333530    Biso  1.000000 H
   H4          1.0     0.768815     0.820114     0.660598    Biso  1.000000 H
   H5          1.0     0.232955     0.321471     0.152728    Biso  1.000000 H
   H6          1.0     0.767316     0.679980     0.836939    Biso  1.000000 H
   H7          1.0     0.268150     0.181333     0.166520    Biso  1.000000 H
   H8          1.0     0.732867     0.819991     0.841076    Biso  1.000000 H
   H9          1.0     0.852785     0.868340     0.247739    Biso  1.000000 H
   H10         1.0     0.143565     0.224049     0.726057    Biso  1.000000 H
   H11         1.0     0.613301     0.846699     0.264374    Biso  1.000000 H
   H12         1.0     0.381898     0.146689     0.733724    Biso  1.000000 H
   H13         1.0     0.886597     0.654076     0.264621    Biso  1.000000 H
   H14         1.0     0.115561     0.380665     0.732297    Biso  1.000000 H
   H15         1.0     0.647107     0.631555     0.248139    Biso  1.000000 H
   H16         1.0     0.352424     0.363246     0.753070    Biso  1.000000 H
   H17         1.0     0.355033     0.319011     0.280276    Biso  1.000000 H
   H18         1.0     0.640201     0.670412     0.718578    Biso  1.000000 H
   H19         1.0     0.137412     0.165535     0.283237    Biso  1.000000 H
   H20         1.0     0.859695     0.825275     0.718434    Biso  1.000000 H
   H21         1.0     0.145193     0.320912     0.214972    Biso  1.000000 H
   H22         1.0     0.860992     0.668046     0.784594    Biso  1.000000 H
   H23         1.0     0.364116     0.163834     0.213514    Biso  1.000000 H
   H24         1.0     0.641371     0.828062     0.784670    Biso  1.000000 H
   H25         1.0     0.792232     0.887587     0.335463    Biso  1.000000 H
   H26         1.0     0.118404     0.124608     0.760823    Biso  1.000000 H
   H27         1.0     0.711760     0.831607     0.223125    Biso  1.000000 H
   H28         1.0     0.285000     0.156625     0.780525    Biso  1.000000 H
   H29         1.0     0.788159     0.667559     0.222875    Biso  1.000000 H
   H30         1.0     0.211023     0.338048     0.764074    Biso  1.000000 H
   H31         1.0     0.708018     0.612021     0.335551    Biso  1.000000 H
   H32         1.0     0.295879     0.386956     0.663628    Biso  1.000000 H
