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

_chemical_name_common                  'ita'
_cell_length_a                         18.030718
_cell_length_b                         18.030718
_cell_length_c                         18.030718
_cell_angle_alpha                      90.000000
_cell_angle_beta                       90.000000
_cell_angle_gamma                      90.000000
_cell_volume                           5861.908733
_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     0.134579     0.518760     0.018645    Biso  1.000000 Zr
   Zr2         1.0     0.864724     0.485217     0.985182    Biso  1.000000 Zr
   Zr3         1.0     0.361148     0.988396     0.008574    Biso  1.000000 Zr
   Zr4         1.0     0.636586     0.016055     0.993136    Biso  1.000000 Zr
   Zr5         1.0     0.362594     0.517950     0.491928    Biso  1.000000 Zr
   Zr6         1.0     0.636751     0.481437     0.512715    Biso  1.000000 Zr
   Zr7         1.0     0.135032     0.986735     0.479098    Biso  1.000000 Zr
   Zr8         1.0     0.866706     0.015107     0.518371    Biso  1.000000 Zr
   Zr9         1.0     0.010103     0.138140     0.507933    Biso  1.000000 Zr
   Zr10        1.0     0.991399     0.863627     0.490500    Biso  1.000000 Zr
   Zr11        1.0     0.011011     0.364836     0.991071    Biso  1.000000 Zr
   Zr12        1.0     0.988659     0.639220     0.011517    Biso  1.000000 Zr
   Zr13        1.0     0.488728     0.362949     0.506601    Biso  1.000000 Zr
   Zr14        1.0     0.511049     0.635627     0.498763    Biso  1.000000 Zr
   Zr15        1.0     0.492092     0.138214     0.982777    Biso  1.000000 Zr
   Zr16        1.0     0.506447     0.866243     0.020932    Biso  1.000000 Zr
   Zr17        1.0     0.504764     0.021941     0.139274    Biso  1.000000 Zr
   Zr18        1.0     0.492699     0.981568     0.863277    Biso  1.000000 Zr
   Zr19        1.0     0.981609     0.011944     0.359481    Biso  1.000000 Zr
   Zr20        1.0     0.019682     0.989825     0.638228    Biso  1.000000 Zr
   Zr21        1.0     0.508598     0.494479     0.362680    Biso  1.000000 Zr
   Zr22        1.0     0.490703     0.504819     0.642531    Biso  1.000000 Zr
   Zr23        1.0     0.983276     0.489939     0.141173    Biso  1.000000 Zr
   Zr24        1.0     0.016032     0.513881     0.862840    Biso  1.000000 Zr
   O1          1.0     0.205027     0.416066     0.020897    Biso  1.000000 O
   O2          1.0     0.794400     0.587973     0.986185    Biso  1.000000 O
   O3          1.0     0.293175     0.094692     0.000748    Biso  1.000000 O
   O4          1.0     0.705478     0.910304     0.002256    Biso  1.000000 O
   O5          1.0     0.291482     0.412614     0.488656    Biso  1.000000 O
   O6          1.0     0.709155     0.586943     0.513227    Biso  1.000000 O
   O7          1.0     0.204417     0.090051     0.475868    Biso  1.000000 O
   O8          1.0     0.796246     0.911195     0.522978    Biso  1.000000 O
   O9          1.0     0.996226     0.205146     0.405772    Biso  1.000000 O
   O10         1.0     0.003368     0.796589     0.593553    Biso  1.000000 O
   O11         1.0     0.001363     0.296554     0.096311    Biso  1.000000 O
   O12         1.0     0.997039     0.707754     0.906317    Biso  1.000000 O
   O13         1.0     0.496092     0.299430     0.400042    Biso  1.000000 O
   O14         1.0     0.508781     0.699063     0.605951    Biso  1.000000 O
   O15         1.0     0.493364     0.213736     0.084097    Biso  1.000000 O
   O16         1.0     0.501577     0.788675     0.921223    Biso  1.000000 O
   O17         1.0     0.397383     0.014819     0.204750    Biso  1.000000 O
   O18         1.0     0.596785     0.979041     0.800815    Biso  1.000000 O
   O19         1.0     0.083712     0.005723     0.284848    Biso  1.000000 O
   O20         1.0     0.917724     0.994889     0.713965    Biso  1.000000 O
   O21         1.0     0.403622     0.505427     0.296005    Biso  1.000000 O
   O22         1.0     0.596316     0.492415     0.709085    Biso  1.000000 O
   O23         1.0     0.088069     0.500837     0.214976    Biso  1.000000 O
   O24         1.0     0.911184     0.502820     0.789579    Biso  1.000000 O
   O25         1.0     0.181489     0.630351     0.035040    Biso  1.000000 O
   O26         1.0     0.817687     0.373356     0.969204    Biso  1.000000 O
   O27         1.0     0.309226     0.878336     0.022602    Biso  1.000000 O
   O28         1.0     0.689456     0.125093     0.977141    Biso  1.000000 O
   O29         1.0     0.314854     0.631325     0.484899    Biso  1.000000 O
   O30         1.0     0.685274     0.368926     0.520010    Biso  1.000000 O
   O31         1.0     0.184314     0.876121     0.464122    Biso  1.000000 O
   O32         1.0     0.817576     0.125295     0.531440    Biso  1.000000 O
   O33         1.0     0.024629     0.189785     0.623274    Biso  1.000000 O
   O34         1.0     0.977031     0.812830     0.376293    Biso  1.000000 O
   O35         1.0     0.026013     0.314117     0.874538    Biso  1.000000 O
   O36         1.0     0.978473     0.689383     0.128118    Biso  1.000000 O
   O37         1.0     0.477703     0.307534     0.619985    Biso  1.000000 O
   O38         1.0     0.519820     0.691004     0.386461    Biso  1.000000 O
   O39         1.0     0.490010     0.181115     0.865300    Biso  1.000000 O
   O40         1.0     0.513584     0.822173     0.139408    Biso  1.000000 O
   O41         1.0     0.615258     0.041932     0.191480    Biso  1.000000 O
   O42         1.0     0.382990     0.966361     0.809816    Biso  1.000000 O
   O43         1.0     0.863785     0.024213     0.316598    Biso  1.000000 O
   O44         1.0     0.136080     0.977915     0.681115    Biso  1.000000 O
   O45         1.0     0.622436     0.480123     0.312668    Biso  1.000000 O
   O46         1.0     0.376575     0.519482     0.692308    Biso  1.000000 O
   O47         1.0     0.865702     0.475329     0.187716    Biso  1.000000 O
   O48         1.0     0.133766     0.531523     0.817021    Biso  1.000000 O
   O49         1.0     0.182031     0.519683     0.133961    Biso  1.000000 O
   O50         1.0     0.816977     0.485472     0.870784    Biso  1.000000 O
   O51         1.0     0.305959     0.993947     0.120703    Biso  1.000000 O
   O52         1.0     0.691530     0.008236     0.878563    Biso  1.000000 O
   O53         1.0     0.309897     0.522901     0.378469    Biso  1.000000 O
   O54         1.0     0.690406     0.476700     0.626697    Biso  1.000000 O
   O55         1.0     0.179381     0.986650     0.364030    Biso  1.000000 O
   O56         1.0     0.824317     0.020192     0.633844    Biso  1.000000 O
   O57         1.0     0.128099     0.189107     0.495189    Biso  1.000000 O
   O58         1.0     0.873484     0.812482     0.505956    Biso  1.000000 O
   O59         1.0     0.129075     0.316374     0.002734    Biso  1.000000 O
   O60         1.0     0.870166     0.687975     0.002871    Biso  1.000000 O
   O61         1.0     0.371452     0.315179     0.498071    Biso  1.000000 O
   O62         1.0     0.628627     0.683431     0.501296    Biso  1.000000 O
   O63         1.0     0.375264     0.189185     0.983146    Biso  1.000000 O
   O64         1.0     0.624110     0.815651     0.021947    Biso  1.000000 O
   O65         1.0     0.497177     0.137694     0.184059    Biso  1.000000 O
   O66         1.0     0.495303     0.863965     0.820960    Biso  1.000000 O
   O67         1.0     0.979500     0.127177     0.308239    Biso  1.000000 O
   O68         1.0     0.019505     0.875317     0.690602    Biso  1.000000 O
   O69         1.0     0.505722     0.382867     0.306104    Biso  1.000000 O
   O70         1.0     0.496401     0.616498     0.700247    Biso  1.000000 O
   O71         1.0     0.986317     0.376964     0.191807    Biso  1.000000 O
   O72         1.0     0.012049     0.626559     0.811543    Biso  1.000000 O
   O73         1.0     0.206810     0.535295     0.919526    Biso  1.000000 O
   O74         1.0     0.793012     0.468799     0.085148    Biso  1.000000 O
   O75         1.0     0.296559     0.971685     0.900957    Biso  1.000000 O
   O76         1.0     0.702084     0.035748     0.100691    Biso  1.000000 O
   O77         1.0     0.294571     0.531671     0.597941    Biso  1.000000 O
   O78         1.0     0.704324     0.466944     0.407010    Biso  1.000000 O
   O79         1.0     0.208834     0.971870     0.578316    Biso  1.000000 O
   O80         1.0     0.792508     0.027909     0.420455    Biso  1.000000 O
   O81         1.0     0.910356     0.208599     0.525713    Biso  1.000000 O
   O82         1.0     0.091349     0.793346     0.474132    Biso  1.000000 O
   O83         1.0     0.913342     0.293162     0.975932    Biso  1.000000 O
   O84         1.0     0.086439     0.710912     0.025517    Biso  1.000000 O
   O85         1.0     0.585850     0.292707     0.518038    Biso  1.000000 O
   O86         1.0     0.414686     0.706909     0.490055    Biso  1.000000 O
   O87         1.0     0.592096     0.203955     0.971479    Biso  1.000000 O
   O88         1.0     0.407116     0.800852     0.035201    Biso  1.000000 O
   O89         1.0     0.517916     0.924278     0.212834    Biso  1.000000 O
   O90         1.0     0.486982     0.080841     0.789340    Biso  1.000000 O
   O91         1.0     0.967749     0.907939     0.294523    Biso  1.000000 O
   O92         1.0     0.033092     0.094601     0.704860    Biso  1.000000 O
   O93         1.0     0.521557     0.600927     0.299153    Biso  1.000000 O
   O94         1.0     0.474524     0.400001     0.704834    Biso  1.000000 O
   O95         1.0     0.968804     0.591953     0.207267    Biso  1.000000 O
   O96         1.0     0.033656     0.412903     0.796788    Biso  1.000000 O
   O97         1.0     0.062473     0.576275     0.947369    Biso  1.000000 O
   O98         1.0     0.937255     0.428490     0.056019    Biso  1.000000 O
   O99         1.0     0.438410     0.926640     0.947836    Biso  1.000000 O
   O100        1.0     0.559928     0.078642     0.055809    Biso  1.000000 O
   O101        1.0     0.439822     0.570071     0.563016    Biso  1.000000 O
   O102        1.0     0.559434     0.429228     0.442857    Biso  1.000000 O
   O103        1.0     0.064705     0.928777     0.552463    Biso  1.000000 O
   O104        1.0     0.936643     0.072357     0.445568    Biso  1.000000 O
   O105        1.0     0.955994     0.062139     0.576766    Biso  1.000000 O
   O106        1.0     0.046049     0.939891     0.421037    Biso  1.000000 O
   O107        1.0     0.953200     0.439599     0.923986    Biso  1.000000 O
   O108        1.0     0.045636     0.563232     0.078885    Biso  1.000000 O
   O109        1.0     0.550698     0.434254     0.575427    Biso  1.000000 O
   O110        1.0     0.448632     0.564793     0.430243    Biso  1.000000 O
   O111        1.0     0.552603     0.056983     0.925431    Biso  1.000000 O
   O112        1.0     0.444811     0.945965     0.078485    Biso  1.000000 O
   O113        1.0     0.582829     0.944930     0.078743    Biso  1.000000 O
   O114        1.0     0.414920     0.061056     0.922944    Biso  1.000000 O
   O115        1.0     0.910004     0.936884     0.432284    Biso  1.000000 O
   O116        1.0     0.091067     0.063984     0.565122    Biso  1.000000 O
   O117        1.0     0.586590     0.562345     0.433202    Biso  1.000000 O
   O118        1.0     0.412549     0.436403     0.570757    Biso  1.000000 O
   O119        1.0     0.909598     0.563419     0.071167    Biso  1.000000 O
   O120        1.0     0.089737     0.441346     0.933455    Biso  1.000000 O
   O121        1.0     0.072225     0.429013     0.078316    Biso  1.000000 O
   O122        1.0     0.927087     0.574433     0.926219    Biso  1.000000 O
   O123        1.0     0.421804     0.080050     0.067429    Biso  1.000000 O
   O124        1.0     0.576388     0.922531     0.935367    Biso  1.000000 O
   O125        1.0     0.422351     0.430568     0.425520    Biso  1.000000 O
   O126        1.0     0.577725     0.568455     0.578657    Biso  1.000000 O
   O127        1.0     0.070962     0.075216     0.420124    Biso  1.000000 O
   O128        1.0     0.930052     0.927162     0.578067    Biso  1.000000 O
   C1          1.0     0.155277     0.695619     0.029753    Biso  1.000000 C
   C2          1.0     0.844336     0.308157     0.972916    Biso  1.000000 C
   C3          1.0     0.338277     0.813704     0.025374    Biso  1.000000 C
   C4          1.0     0.661042     0.190138     0.978424    Biso  1.000000 C
   C5          1.0     0.344842     0.695469     0.488098    Biso  1.000000 C
   C6          1.0     0.655650     0.304603     0.517271    Biso  1.000000 C
   C7          1.0     0.159968     0.810405     0.471610    Biso  1.000000 C
   C8          1.0     0.841736     0.191222     0.526770    Biso  1.000000 C
   C9          1.0     0.022999     0.162941     0.688571    Biso  1.000000 C
   C10         1.0     0.979448     0.840132     0.311148    Biso  1.000000 C
   C11         1.0     0.022540     0.344053     0.810264    Biso  1.000000 C
   C12         1.0     0.983071     0.660097     0.192517    Biso  1.000000 C
   C13         1.0     0.484305     0.332067     0.685622    Biso  1.000000 C
   C14         1.0     0.515806     0.668772     0.319758    Biso  1.000000 C
   C15         1.0     0.496293     0.150138     0.801633    Biso  1.000000 C
   C16         1.0     0.512891     0.854098     0.202672    Biso  1.000000 C
   C17         1.0     0.681964     0.044134     0.167847    Biso  1.000000 C
   C18         1.0     0.316198     0.965732     0.833323    Biso  1.000000 C
   C19         1.0     0.801574     0.028690     0.350182    Biso  1.000000 C
   C20         1.0     0.199119     0.974301     0.648358    Biso  1.000000 C
   C21         1.0     0.686350     0.464454     0.338729    Biso  1.000000 C
   C22         1.0     0.313078     0.535778     0.666363    Biso  1.000000 C
   C23         1.0     0.803143     0.465913     0.155323    Biso  1.000000 C
   C24         1.0     0.196371     0.539287     0.849329    Biso  1.000000 C
   C25         1.0     0.207577     0.761454     0.030186    Biso  1.000000 C
   C26         1.0     0.792254     0.242011     0.971967    Biso  1.000000 C
   C27         1.0     0.288548     0.748387     0.014299    Biso  1.000000 C
   C28         1.0     0.711828     0.254419     0.991085    Biso  1.000000 C
   C29         1.0     0.294901     0.761804     0.491353    Biso  1.000000 C
   C30         1.0     0.705984     0.238866     0.511133    Biso  1.000000 C
   C31         1.0     0.214060     0.746166     0.476704    Biso  1.000000 C
   C32         1.0     0.787196     0.255124     0.522886    Biso  1.000000 C
   C33         1.0     0.010788     0.213060     0.755787    Biso  1.000000 C
   C34         1.0     0.997547     0.791015     0.244744    Biso  1.000000 C
   C35         1.0     0.002861     0.295621     0.745188    Biso  1.000000 C
   C36         1.0     0.005393     0.708698     0.256154    Biso  1.000000 C
   C37         1.0     0.505370     0.281375     0.749711    Biso  1.000000 C
   C38         1.0     0.503788     0.723730     0.256770    Biso  1.000000 C
   C39         1.0     0.514159     0.199301     0.736881    Biso  1.000000 C
   C40         1.0     0.507042     0.806104     0.270834    Biso  1.000000 C
   C41         1.0     0.742899     0.059147     0.224500    Biso  1.000000 C
   C42         1.0     0.254348     0.955322     0.776997    Biso  1.000000 C
   C43         1.0     0.732099     0.033452     0.303651    Biso  1.000000 C
   C44         1.0     0.267003     0.976920     0.696964    Biso  1.000000 C
   C45         1.0     0.748251     0.441579     0.285345    Biso  1.000000 C
   C46         1.0     0.251672     0.561128     0.719159    Biso  1.000000 C
   C47         1.0     0.736071     0.450048     0.202862    Biso  1.000000 C
   C48         1.0     0.263729     0.554037     0.801757    Biso  1.000000 C
   C49         1.0     0.192543     0.346266     0.014411    Biso  1.000000 C
   C50         1.0     0.806510     0.657695     0.992870    Biso  1.000000 C
   C51         1.0     0.310274     0.163500     0.994604    Biso  1.000000 C
   C52         1.0     0.688708     0.841526     0.008710    Biso  1.000000 C
   C53         1.0     0.307310     0.343187     0.488042    Biso  1.000000 C
   C54         1.0     0.693274     0.656317     0.510756    Biso  1.000000 C
   C55         1.0     0.191105     0.159735     0.479089    Biso  1.000000 C
   C56         1.0     0.809872     0.841336     0.519193    Biso  1.000000 C
   C57         1.0     0.977941     0.191485     0.338700    Biso  1.000000 C
   C58         1.0     0.020356     0.810655     0.660851    Biso  1.000000 C
   C59         1.0     0.983756     0.312323     0.162852    Biso  1.000000 C
   C60         1.0     0.013811     0.691482     0.839590    Biso  1.000000 C
   C61         1.0     0.510750     0.317037     0.333034    Biso  1.000000 C
   C62         1.0     0.492545     0.682178     0.672904    Biso  1.000000 C
   C63         1.0     0.503380     0.200897     0.152986    Biso  1.000000 C
   C64         1.0     0.490658     0.800878     0.852229    Biso  1.000000 C
   C65         1.0     0.332506     0.992608     0.186817    Biso  1.000000 C
   C66         1.0     0.664724     0.993886     0.814731    Biso  1.000000 C
   C67         1.0     0.150963     0.988869     0.299611    Biso  1.000000 C
   C68         1.0     0.850087     0.009173     0.698595    Biso  1.000000 C
   C69         1.0     0.336964     0.523347     0.312883    Biso  1.000000 C
   C70         1.0     0.662937     0.475032     0.692371    Biso  1.000000 C
   C71         1.0     0.154438     0.519631     0.199023    Biso  1.000000 C
   C72         1.0     0.845019     0.484094     0.805893    Biso  1.000000 C
   C73         1.0     0.258481     0.295820     0.021408    Biso  1.000000 C
   C74         1.0     0.739993     0.707745     0.986673    Biso  1.000000 C
   C75         1.0     0.245075     0.216422    -0.000430    Biso  1.000000 C
   C76         1.0     0.754062     0.788686     0.001471    Biso  1.000000 C
   C77         1.0     0.241083     0.292298     0.475749    Biso  1.000000 C
   C78         1.0     0.759414     0.708450     0.518246    Biso  1.000000 C
   C79         1.0     0.254432     0.211037     0.461891    Biso  1.000000 C
   C80         1.0     0.745505     0.789647     0.532232    Biso  1.000000 C
   C81         1.0     0.952759     0.255859     0.292226    Biso  1.000000 C
   C82         1.0     0.043273     0.746473     0.708854    Biso  1.000000 C
   C83         1.0     0.955384     0.247146     0.209063    Biso  1.000000 C
   C84         1.0     0.039198     0.756842     0.791847    Biso  1.000000 C
   C85         1.0     0.536182     0.257069     0.281483    Biso  1.000000 C
   C86         1.0     0.465176     0.743074     0.722704    Biso  1.000000 C
   C87         1.0     0.524081     0.268547     0.199538    Biso  1.000000 C
   C88         1.0     0.470832     0.732716     0.805632    Biso  1.000000 C
   C89         1.0     0.282500     0.963546     0.246454    Biso  1.000000 C
   C90         1.0     0.716300     0.992383     0.748966    Biso  1.000000 C
   C91         1.0     0.199787     0.968478     0.233307    Biso  1.000000 C
   C92         1.0     0.795916     0.014134     0.763258    Biso  1.000000 C
   C93         1.0     0.286533     0.547963     0.251112    Biso  1.000000 C
   C94         1.0     0.713769     0.451261     0.754182    Biso  1.000000 C
   C95         1.0     0.203739     0.542869     0.264207    Biso  1.000000 C
   C96         1.0     0.796579     0.456993     0.741414    Biso  1.000000 C
   C97         1.0     0.319637     0.686831     0.986212    Biso  1.000000 C
   C98         1.0     0.682305     0.314711     0.023294    Biso  1.000000 C
   C99         1.0     0.325603     0.826946     0.510457    Biso  1.000000 C
   C100        1.0     0.674986     0.173885     0.491893    Biso  1.000000 C
   C101        1.0     0.974327     0.328854     0.684844    Biso  1.000000 C
   C102        1.0     0.034528     0.675947     0.316472    Biso  1.000000 C
   C103        1.0     0.540684     0.167924     0.674737    Biso  1.000000 C
   C104        1.0     0.502893     0.840182     0.336992    Biso  1.000000 C
   C105        1.0     0.668408     0.012802     0.336576    Biso  1.000000 C
   C106        1.0     0.329683     0.002446     0.665701    Biso  1.000000 C
   C107        1.0     0.670209     0.442800     0.168686    Biso  1.000000 C
   C108        1.0     0.329688     0.561261     0.835766    Biso  1.000000 C
   C109        1.0     0.321746     0.324372     0.048584    Biso  1.000000 C
   C110        1.0     0.675378     0.677126     0.965513    Biso  1.000000 C
   C111        1.0     0.315973     0.181656     0.431802    Biso  1.000000 C
   C112        1.0     0.681918     0.818964     0.557786    Biso  1.000000 C
   C113        1.0     0.925870     0.315766     0.327436    Biso  1.000000 C
   C114        1.0     0.070201     0.685791     0.674998    Biso  1.000000 C
   C115        1.0     0.572804     0.199230     0.310673    Biso  1.000000 C
   C116        1.0     0.431557     0.801142     0.690343    Biso  1.000000 C
   C117        1.0     0.314465     0.929956     0.304765    Biso  1.000000 C
   C118        1.0     0.686926     0.970709     0.683892    Biso  1.000000 C
   C119        1.0     0.318294     0.578158     0.190807    Biso  1.000000 C
   C120        1.0     0.682450     0.421879     0.815124    Biso  1.000000 C
   H1          1.0     0.201842     0.787966     0.085111    Biso  1.000000 H
   H2          1.0     0.816266     0.198992     0.007969    Biso  1.000000 H
   H3          1.0     0.192307     0.707595     0.518739    Biso  1.000000 H
   H4          1.0     0.807245     0.293284     0.479597    Biso  1.000000 H
   H5          1.0     0.055953     0.201412     0.795167    Biso  1.000000 H
   H6          1.0     0.048851     0.814422     0.220887    Biso  1.000000 H
   H7          1.0     0.464738     0.290956     0.794093    Biso  1.000000 H
   H8          1.0     0.449355     0.709429     0.232515    Biso  1.000000 H
   H9          1.0     0.750936     0.119991     0.224920    Biso  1.000000 H
   H10         1.0     0.204658     0.983472     0.798184    Biso  1.000000 H
   H11         1.0     0.760417     0.383081     0.298945    Biso  1.000000 H
   H12         1.0     0.200441     0.532134     0.703407    Biso  1.000000 H
   H13         1.0     0.218585     0.215510     0.944355    Biso  1.000000 H
   H14         1.0     0.790893     0.811696     0.958558    Biso  1.000000 H
   H15         1.0     0.208562     0.316684     0.430100    Biso  1.000000 H
   H16         1.0     0.791842     0.702868     0.466695    Biso  1.000000 H
   H17         1.0     0.899249     0.236154     0.187063    Biso  1.000000 H
   H18         1.0     0.004387     0.804774     0.805772    Biso  1.000000 H
   H19         1.0     0.574157     0.291914     0.173291    Biso  1.000000 H
   H20         1.0     0.417825     0.712191     0.828394    Biso  1.000000 H
   H21         1.0     0.178060     0.914854     0.213216    Biso  1.000000 H
   H22         1.0     0.818205     0.982329     0.810260    Biso  1.000000 H
   H23         1.0     0.181690     0.597133     0.282180    Biso  1.000000 H
   H24         1.0     0.819652     0.402162     0.726743    Biso  1.000000 H
   H25         1.0     0.287133     0.638006     0.972727    Biso  1.000000 H
   H26         1.0     0.623038     0.315348     0.035234    Biso  1.000000 H
   H27         1.0     0.385289     0.829108     0.519368    Biso  1.000000 H
   H28         1.0     0.707281     0.124020     0.482448    Biso  1.000000 H
   H29         1.0     0.615000     0.171501     0.485155    Biso  1.000000 H
   H30         1.0     0.955713     0.297291     0.636897    Biso  1.000000 H
   H31         1.0     0.038157     0.615629     0.318536    Biso  1.000000 H
   H32         1.0     0.546551     0.107828     0.671956    Biso  1.000000 H
   H33         1.0     0.496886     0.809208     0.388248    Biso  1.000000 H
   H34         1.0     0.505531     0.900509     0.338953    Biso  1.000000 H
   H35         1.0     0.615664     0.013354     0.307546    Biso  1.000000 H
   H36         1.0     0.328944     0.017398     0.607151    Biso  1.000000 H
   H37         1.0     0.666786     0.451042     0.109023    Biso  1.000000 H
   H38         1.0     0.380217     0.572825     0.805050    Biso  1.000000 H
   H39         1.0     0.371359     0.291044     0.056235    Biso  1.000000 H
   H40         1.0     0.673333     0.617633     0.955122    Biso  1.000000 H
   H41         1.0     0.318365     0.122057     0.422134    Biso  1.000000 H
   H42         1.0     0.633644     0.785276     0.570521    Biso  1.000000 H
   H43         1.0     0.678312     0.878658     0.565395    Biso  1.000000 H
   H44         1.0     0.904326     0.363196     0.296983    Biso  1.000000 H
   H45         1.0     0.071333     0.683411     0.614601    Biso  1.000000 H
   H46         1.0     0.595673     0.155246     0.276261    Biso  1.000000 H
   H47         1.0     0.428537     0.803980     0.630136    Biso  1.000000 H
   H48         1.0     0.374719     0.928242     0.308815    Biso  1.000000 H
   H49         1.0     0.282099     0.903421     0.348241    Biso  1.000000 H
   H50         1.0     0.719485     0.968473     0.633407    Biso  1.000000 H
   H51         1.0     0.628299     0.956252     0.681942    Biso  1.000000 H
   H52         1.0     0.285742     0.601209     0.145523    Biso  1.000000 H
   H53         1.0     0.622182     0.419786     0.819522    Biso  1.000000 H
   H54         1.0     0.293413     0.877245     0.517853    Biso  1.000000 H
   H55         1.0     0.406650     0.845788     0.722412    Biso  1.000000 H
   H56         1.0     0.333050     0.554344     0.895608    Biso  1.000000 H
   H57         1.0     0.556769     0.200900     0.626827    Biso  1.000000 H
   H58         1.0     0.715609     0.362625     0.038087    Biso  1.000000 H
   H59         1.0     0.715373     0.399878     0.860674    Biso  1.000000 H
   H60         1.0     0.619816     0.430099     0.199158    Biso  1.000000 H
   H61         1.0     0.580389     0.195656     0.370443    Biso  1.000000 H
   H62         1.0     0.323575     0.383034     0.063032    Biso  1.000000 H
   H63         1.0     0.378604     0.580055     0.186839    Biso  1.000000 H
   H64         1.0     0.379253     0.686253     0.976170    Biso  1.000000 H
   H65         1.0     0.380697     0.009378     0.696950    Biso  1.000000 H
   H66         1.0     0.670046     0.994844     0.394235    Biso  1.000000 H
   H67         1.0     0.363813     0.215225     0.417037    Biso  1.000000 H
   H68         1.0     0.926048     0.317573     0.387859    Biso  1.000000 H
   H69         1.0     0.969772     0.389126     0.683779    Biso  1.000000 H
   H70         1.0     0.090679     0.638526     0.706406    Biso  1.000000 H
   H71         1.0     0.054255     0.707961     0.363684    Biso  1.000000 H
   H72         1.0     0.624958     0.709491     0.959191    Biso  1.000000 H
   H73         1.0     0.184993     0.803279     0.991915    Biso  1.000000 H
   H74         1.0     0.796132     0.217562     0.915939    Biso  1.000000 H
   H75         1.0     0.208918     0.714326     0.424647    Biso  1.000000 H
   H76         1.0     0.794007     0.287673     0.574261    Biso  1.000000 H
   H77         1.0     0.961606     0.190510     0.784415    Biso  1.000000 H
   H78         1.0     0.955680     0.802201     0.201860    Biso  1.000000 H
   H79         1.0     0.557335     0.304745     0.772148    Biso  1.000000 H
   H80         1.0     0.795456     0.037145     0.203065    Biso  1.000000 H
   H81         1.0     0.239345     0.895875     0.779050    Biso  1.000000 H
   H82         1.0     0.798822     0.471291     0.301891    Biso  1.000000 H
   H83         1.0     0.240772     0.619587     0.704351    Biso  1.000000 H
   H84         1.0     0.203049     0.191303     0.035965    Biso  1.000000 H
   H85         1.0     0.204187     0.298971     0.524002    Biso  1.000000 H
   H86         1.0     0.796587     0.685291     0.560845    Biso  1.000000 H
   H87         1.0     0.987507     0.197875     0.193636    Biso  1.000000 H
   H88         1.0     0.094315     0.771763     0.814071    Biso  1.000000 H
   H89         1.0     0.480990     0.310603     0.190163    Biso  1.000000 H
   H90         1.0     0.511210     0.689157     0.819054    Biso  1.000000 H
   H91         1.0     0.187433     0.007203     0.187990    Biso  1.000000 H
   H92         1.0     0.797001     0.072159     0.782928    Biso  1.000000 H
   H93         1.0     0.192015     0.505706     0.310998    Biso  1.000000 H
   H94         1.0     0.808507     0.491587     0.692760    Biso  1.000000 H
   H95         1.0     0.542817     0.709129     0.212211    Biso  1.000000 H
   H96         1.0     0.787297     0.794244     0.052569    Biso  1.000000 H
   H97         1.0     0.376246     0.404917     0.596548    Biso  1.000000 H
   H98         1.0     0.609106     0.600939     0.609760    Biso  1.000000 H
   H99         1.0     0.623282     0.592654     0.406146    Biso  1.000000 H
   H100        1.0     0.389419     0.400486     0.393942    Biso  1.000000 H
   H101        1.0     0.128457     0.414582     0.904944    Biso  1.000000 H
   H102        1.0     0.378942     0.089325     0.893550    Biso  1.000000 H
   H103        1.0     0.131599     0.092557     0.588376    Biso  1.000000 H
   H104        1.0     0.102544     0.106361     0.387920    Biso  1.000000 H
   H105        1.0     0.102741     0.395080     0.108261    Biso  1.000000 H
   H106        1.0     0.390400     0.115328     0.094466    Biso  1.000000 H
   H107        1.0     0.872312     0.907636     0.405901    Biso  1.000000 H
   H108        1.0     0.619345     0.917993     0.109594    Biso  1.000000 H
   H109        1.0     0.870293     0.590794     0.096818    Biso  1.000000 H
   H110        1.0     0.895854     0.606785     0.894309    Biso  1.000000 H
   H111        1.0     0.608657     0.888395     0.907829    Biso  1.000000 H
   H112        1.0     0.899293     0.894179     0.609262    Biso  1.000000 H
   S1          1.0     0.282150     0.349386     0.664143    Biso  1.000000 S
   S2          1.0     0.689930     0.653195     0.320166    Biso  1.000000 S
   S3          1.0     0.207161     0.159288     0.659793    Biso  1.000000 S
   S4          1.0     0.800531     0.809650     0.350620    Biso  1.000000 S
   S5          1.0     0.211946     0.345556     0.848771    Biso  1.000000 S
   S6          1.0     0.811744     0.691069     0.169922    Biso  1.000000 S
   S7          1.0     0.329683     0.189641     0.810826    Biso  1.000000 S
   S8          1.0     0.688400     0.857647     0.191952    Biso  1.000000 S
   S9          1.0     0.657413     0.799529     0.819947    Biso  1.000000 S
   S10         1.0     0.309637     0.177700     0.180098    Biso  1.000000 S
   S11         1.0     0.687733     0.661540     0.686111    Biso  1.000000 S
   S12         1.0     0.345201     0.324890     0.299279    Biso  1.000000 S
   S13         1.0     0.826267     0.675645     0.825542    Biso  1.000000 S
   S14         1.0     0.176922     0.334487     0.192934    Biso  1.000000 S
   S15         1.0     0.841660     0.822268     0.695489    Biso  1.000000 S
   S16         1.0     0.146482     0.186910     0.303067    Biso  1.000000 S
   H1          1.0     0.273195     0.326489     0.275976    Biso  1.000000 H
   H2          1.0     0.723559     0.600796     0.660568    Biso  1.000000 H
   H3          1.0     0.214104     0.175083     0.271470    Biso  1.000000 H
   H4          1.0     0.779683     0.863309     0.704909    Biso  1.000000 H
   H5          1.0     0.210059     0.396923     0.167603    Biso  1.000000 H
   H6          1.0     0.775414     0.621172     0.831270    Biso  1.000000 H
   H7          1.0     0.277721     0.117087     0.149252    Biso  1.000000 H
   H8          1.0     0.728614     0.776090     0.813532    Biso  1.000000 H
   H9          1.0     0.829794     0.785632     0.285782    Biso  1.000000 H
   H10         1.0     0.154879     0.211947     0.649614    Biso  1.000000 H
   H11         1.0     0.672471     0.910711     0.242642    Biso  1.000000 H
   H12         1.0     0.358794     0.143871     0.759136    Biso  1.000000 H
   H13         1.0     0.848412     0.648782     0.219642    Biso  1.000000 H
   H14         1.0     0.207543     0.356020     0.774366    Biso  1.000000 H
   H15         1.0     0.665494     0.592200     0.283810    Biso  1.000000 H
   H16         1.0     0.323457     0.389919     0.711759    Biso  1.000000 H
   H17         1.0     0.363742     0.381759     0.254361    Biso  1.000000 H
   H18         1.0     0.653196     0.622397     0.739702    Biso  1.000000 H
   H19         1.0     0.111518     0.148036     0.249614    Biso  1.000000 H
   H20         1.0     0.880753     0.864034     0.743816    Biso  1.000000 H
   H21         1.0     0.131850     0.372877     0.238849    Biso  1.000000 H
   H22         1.0     0.848221     0.653238     0.757758    Biso  1.000000 H
   H23         1.0     0.353853     0.135468     0.223496    Biso  1.000000 H
   H24         1.0     0.662006     0.845099     0.760836    Biso  1.000000 H
   H25         1.0     0.736807     0.827718     0.315540    Biso  1.000000 H
   H26         1.0     0.163330     0.121049     0.707147    Biso  1.000000 H
   H27         1.0     0.756961     0.885452     0.180772    Biso  1.000000 H
   H28         1.0     0.263937     0.189216     0.774712    Biso  1.000000 H
   H29         1.0     0.747056     0.680901     0.207338    Biso  1.000000 H
   H30         1.0     0.273520     0.387695     0.853734    Biso  1.000000 H
   H31         1.0     0.756715     0.622700     0.334225    Biso  1.000000 H
   H32         1.0     0.253183     0.410745     0.632130    Biso  1.000000 H
