#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1


_pd_phase_name                         'B16 H107 C3 N17 O52'
_cell_length_a                         10.14471
_cell_length_b                         10.14400
_cell_length_c                         19.10852
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      119.42544
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_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
   B1         1.0     0.249673      0.000285      0.000000     Biso  1.000000 B
   B2         1.0     0.249673      0.250285      0.000000     Biso  1.000000 B
   B3         1.0     0.249673      0.500285      0.000000     Biso  1.000000 B
   B4         1.0     0.249673      0.750285      0.000000     Biso  1.000000 B
   B5         1.0     0.499673      0.000285      0.000000     Biso  1.000000 B
   B6         1.0     0.499673      0.250285      0.000000     Biso  1.000000 B
   B7         1.0     0.499673      0.500285      0.000000     Biso  1.000000 B
   B8         1.0     0.499673      0.750285      0.000000     Biso  1.000000 B
   B9         1.0     0.749673      0.000285      0.000000     Biso  1.000000 B
   B10        1.0     0.749673      0.250285      0.000000     Biso  1.000000 B
   B11        1.0     0.749673      0.500285      0.000000     Biso  1.000000 B
   B12        1.0     0.749673      0.750285      0.000000     Biso  1.000000 B
   B13        1.0     0.999673      0.000285      0.000000     Biso  1.000000 B
   B14        1.0     0.999673      0.250285      0.000000     Biso  1.000000 B
   B15        1.0     0.999673      0.500285      0.000000     Biso  1.000000 B
   B16        1.0     0.999673      0.750285      0.000000     Biso  1.000000 B
   H1         1.0    -0.191750     -0.060055      0.296488     Biso  1.000000 H
   H2         1.0     0.067879     -0.032745      0.225349     Biso  1.000000 H
   H3         1.0     0.051842      0.171888      0.156998     Biso  1.000000 H
   H4         1.0     0.056144      0.264015      0.236226     Biso  1.000000 H
   H5         1.0     0.215620      0.249122      0.210331     Biso  1.000000 H
   H6         1.0    -0.174107      0.023733      0.227522     Biso  1.000000 H
   H7         1.0    -0.174107     -0.144512      0.227522     Biso  1.000000 H
   H8         1.0     0.860524      0.518034      0.224775     Biso  1.000000 H
   H9         1.0     0.987652      0.591738      0.171666     Biso  1.000000 H
   H10        1.0     0.949954      1.167054      0.659639     Biso  1.000000 H
   H11        1.0     0.996114      1.253292      0.728326     Biso  1.000000 H
   H12        1.0     0.691189      1.313366      0.773374     Biso  1.000000 H
   H13        1.0     0.609078      1.354246      0.828247     Biso  1.000000 H
   H14        1.0     0.507570      1.283200      0.778725     Biso  1.000000 H
   H15        1.0     0.412957      1.123928      0.750213     Biso  1.000000 H
   H16        1.0     0.782732      1.395802      0.604810     Biso  1.000000 H
   H17        1.0     0.707802      1.283331      0.545664     Biso  1.000000 H
   H18        1.0     1.070464      1.389323      0.444889     Biso  1.000000 H
   H19        1.0     1.076884      1.395485      0.365513     Biso  1.000000 H
   H20        1.0     0.091197      0.587819      0.804237     Biso  1.000000 H
   H21        1.0    -0.061349      0.495053      0.839546     Biso  1.000000 H
   H22        1.0     0.038476      0.981044      0.812453     Biso  1.000000 H
   H23        1.0     0.125354      0.911795      0.778291     Biso  1.000000 H
   H24        1.0     0.924395      0.622067      0.761023     Biso  1.000000 H
   H25        1.0     0.964652      0.703914      0.830878     Biso  1.000000 H
   H26        1.0     0.311923      0.464970      0.728084     Biso  1.000000 H
   H27        1.0     0.298042      0.462882      0.648936     Biso  1.000000 H
   H28        1.0     0.078164      0.487942      0.637914     Biso  1.000000 H
   H29        1.0     0.052024      0.574029      0.696289     Biso  1.000000 H
   H30        1.0     0.832461      0.688203      0.832476     Biso  1.000000 H
   H31        1.0     0.947108      0.717467      0.889877     Biso  1.000000 H
   H32        1.0     0.491867      0.481648      0.190923     Biso  1.000000 H
   H33        1.0     0.467733      0.407365      0.119585     Biso  1.000000 H
   H34        1.0     0.328418      0.424798      0.063728     Biso  1.000000 H
   H35        1.0     0.187168      0.417114      0.032545     Biso  1.000000 H
   H36        1.0     0.425153      0.607156      0.691103     Biso  1.000000 H
   H37        1.0     0.521616      0.777086      0.681573     Biso  1.000000 H
   H38        1.0     0.393426      1.167718      0.820973     Biso  1.000000 H
   H39        1.0     0.286114      1.047687      0.770250     Biso  1.000000 H
   H40        1.0     1.129453      1.153168      0.027371     Biso  1.000000 H
   H41        1.0     1.050504      1.209836      0.076474     Biso  1.000000 H
   H42        1.0     1.086099      1.530459      0.983444     Biso  1.000000 H
   H43        1.0     1.112851      1.585563      0.908193     Biso  1.000000 H
   H44        1.0     0.383558      0.830015      0.630331     Biso  1.000000 H
   H45        1.0     0.269014      0.775957      0.689535     Biso  1.000000 H
   H46        1.0     0.026903      0.867535      0.559015     Biso  1.000000 H
   H47        1.0     0.059768      0.777893      0.504913     Biso  1.000000 H
   H48        1.0     0.908071      0.929517      0.843347     Biso  1.000000 H
   H49        1.0     0.824346      0.956186      0.784039     Biso  1.000000 H
   H50        1.0     1.242572      1.513339      0.787019     Biso  1.000000 H
   H51        1.0     1.120795      1.457826      0.731022     Biso  1.000000 H
   H52        1.0     0.706073      0.624001      0.187915     Biso  1.000000 H
   H53        1.0     0.711249      0.766743      0.160221     Biso  1.000000 H
   H54        1.0     0.001490      0.097860      0.536953     Biso  1.000000 H
   H55        1.0     0.147595      0.111922      0.508520     Biso  1.000000 H
   H56        1.0     1.103443      1.365683      0.295018     Biso  1.000000 H
   H57        1.0     1.118879      1.521263      0.304420     Biso  1.000000 H
   H58        1.0     1.181578      0.727129      0.252068     Biso  1.000000 H
   H59        1.0     1.065828      0.763341      0.220362     Biso  1.000000 H
   H60        1.0     0.799681      1.201418      0.309677     Biso  1.000000 H
   H61        1.0     0.839375      1.135211      0.372166     Biso  1.000000 H
   H62        1.0     0.534031      0.825240      0.725878     Biso  1.000000 H
   H63        1.0     0.575247      0.912769      0.794238     Biso  1.000000 H
   H64        1.0     0.277039      0.796752      0.729094     Biso  1.000000 H
   H65        1.0     0.158555      0.749256      0.786346     Biso  1.000000 H
   H66        1.0     0.749419      0.485795      0.089557     Biso  1.000000 H
   H67        1.0     0.724980      0.614128      0.114732     Biso  1.000000 H
   H68        1.0     0.820236      0.668750      0.350364     Biso  1.000000 H
   H69        1.0     0.866642      0.835627      0.351610     Biso  1.000000 H
   H70        1.0     0.537495      0.385305      0.283799     Biso  1.000000 H
   H71        1.0     0.561224      0.379244      0.361921     Biso  1.000000 H
   H72        1.0     0.769508      1.285665      0.119054     Biso  1.000000 H
   H73        1.0     0.799011      1.217108      0.054386     Biso  1.000000 H
   H74        1.0     0.607886      0.318824      0.569252     Biso  1.000000 H
   H75        1.0     0.463053      0.328145      0.570341     Biso  1.000000 H
   H76        1.0     0.183784      0.362847      0.513758     Biso  1.000000 H
   H77        1.0     0.333861      0.408099      0.549357     Biso  1.000000 H
   H78        1.0     0.987450      0.666427      0.474441     Biso  1.000000 H
   H79        1.0     0.956003      0.661562      0.552344     Biso  1.000000 H
   H80        1.0     0.555107      1.027889      0.392770     Biso  1.000000 H
   H81        1.0     0.557288      1.107588      0.460362     Biso  1.000000 H
   H82        1.0     0.499559      1.067140      0.300650     Biso  1.000000 H
   H83        1.0     0.406374      1.006012      0.234402     Biso  1.000000 H
   H84        1.0     0.547307      0.457879      0.365215     Biso  1.000000 H
   H85        1.0     0.685438      0.603631      0.388074     Biso  1.000000 H
   H86        1.0     0.905178      1.369534      0.650507     Biso  1.000000 H
   H87        1.0     0.788460      1.215836      0.678484     Biso  1.000000 H
   H88        1.0     0.447920      1.191248      0.709794     Biso  1.000000 H
   H89        1.0     0.433340      1.174832      0.630786     Biso  1.000000 H
   H90        1.0     0.478508      0.261301      0.082062     Biso  1.000000 H
   H91        1.0     0.372602      0.226536      0.020179     Biso  1.000000 H
   H92        1.0     0.656196      0.895468      0.506409     Biso  1.000000 H
   H93        1.0     0.528087      0.768736      0.547102     Biso  1.000000 H
   H94        1.0     0.480720      0.915719      0.160424     Biso  1.000000 H
   H95        1.0     0.489671      0.910274      0.081257     Biso  1.000000 H
   H96        1.0     0.409819      0.654164      0.365683     Biso  1.000000 H
   H97        1.0     0.394387      0.748854      0.423245     Biso  1.000000 H
   H98        1.0     0.693898      0.861380      0.234698     Biso  1.000000 H
   H99        1.0     0.614733      0.892947      0.174927     Biso  1.000000 H
   H100       1.0     0.483460      0.718624      0.243739     Biso  1.000000 H
   H101       1.0     0.562148      0.645142      0.205742     Biso  1.000000 H
   H102       1.0     0.948552      1.309504      0.981842     Biso  1.000000 H
   H103       1.0     0.969901      1.285375      0.905182     Biso  1.000000 H
   H104       1.0     0.210181      0.237243      0.871550     Biso  1.000000 H
   H105       1.0     0.093143      0.071013      0.864375     Biso  1.000000 H
   H106       1.0     0.651371      0.658482      0.501469     Biso  1.000000 H
   H107       1.0     0.702387      0.546368      0.522733     Biso  1.000000 H
   C1         1.0     0.029027      0.039415      0.250276     Biso  1.000000 C
   C2         1.0     0.082716      0.065794      0.326824     Biso  1.000000 C
   C3         1.0     0.091701      0.189325      0.211238     Biso  1.000000 C
   N1         1.0     0.083309      0.166662      0.000000     Biso  1.000000 N
   N2         1.0     0.083309      0.416662      0.000000     Biso  1.000000 N
   N3         1.0     0.083309      0.666662      0.000000     Biso  1.000000 N
   N4         1.0     0.083309      0.916662      0.000000     Biso  1.000000 N
   N5         1.0     0.333309      0.166662      0.000000     Biso  1.000000 N
   N6         1.0     0.333309      0.416662      0.000000     Biso  1.000000 N
   N7         1.0     0.333309      0.666662      0.000000     Biso  1.000000 N
   N8         1.0     0.333309      0.916662      0.000000     Biso  1.000000 N
   N9         1.0     0.583309      0.166662      0.000000     Biso  1.000000 N
   N10        1.0     0.583309      0.416662      0.000000     Biso  1.000000 N
   N11        1.0     0.583309      0.666662      0.000000     Biso  1.000000 N
   N12        1.0     0.583309      0.916662      0.000000     Biso  1.000000 N
   N13        1.0     0.833309      0.166662      0.000000     Biso  1.000000 N
   N14        1.0     0.833309      0.416662      0.000000     Biso  1.000000 N
   N15        1.0     0.833309      0.666662      0.000000     Biso  1.000000 N
   N16        1.0     0.833309      0.916662      0.000000     Biso  1.000000 N
   N17        1.0    -0.135724     -0.041531      0.250276     Biso  1.000000 N
   O1         1.0     0.191066      0.053869      0.347678     Biso  1.000000 O
   O2         1.0     0.004445      0.103790      0.372008     Biso  1.000000 O
   O3         1.0     0.968325      0.580532      0.221096     Biso  1.000000 O
   O4         1.0     1.003778      1.267610      0.678526     Biso  1.000000 O
   O5         1.0     0.680495      1.318690      0.823053     Biso  1.000000 O
   O6         1.0     0.474347      1.227272      0.735761     Biso  1.000000 O
   O7         1.0     0.712921      1.291014      0.595772     Biso  1.000000 O
   O8         1.0     1.132205      1.448575      0.406506     Biso  1.000000 O
   O9         1.0     0.044223      0.559253      0.849445     Biso  1.000000 O
   O10        1.0     0.097934      0.933651      0.823141     Biso  1.000000 O
   O11        1.0     0.973292      0.721479      0.781300     Biso  1.000000 O
   O12        1.0     0.366689      0.473207      0.685841     Biso  1.000000 O
   O13        1.0     0.054132      0.567086      0.646237     Biso  1.000000 O
   O14        1.0     0.843400      0.690995      0.882441     Biso  1.000000 O
   O15        1.0     0.460738      0.385837      0.168792     Biso  1.000000 O
   O16        1.0     0.234458      0.419687      0.076426     Biso  1.000000 O
   O17        1.0     0.477897      0.700070      0.716873     Biso  1.000000 O
   O18        1.0     0.305307      1.069155      0.819284     Biso  1.000000 O
   O19        1.0     1.114009      1.164254      0.076102     Biso  1.000000 O
   O20        1.0     1.068888      1.495007      0.935955     Biso  1.000000 O
   O21        1.0     0.375840      0.826373      0.680444     Biso  1.000000 O
   O22        1.0     0.055167      0.790443      0.554488     Biso  1.000000 O
   O23        1.0     0.829843      0.954435      0.834159     Biso  1.000000 O
   O24        1.0     1.134840      1.464229      0.780839     Biso  1.000000 O
   O25        1.0     0.707916      0.674820      0.145239     Biso  1.000000 O
   O26        1.0     0.052863      0.102805      0.494016     Biso  1.000000 O
   O27        1.0     1.111873      1.450651      0.269178     Biso  1.000000 O
   O28        1.0     1.143208      0.739133      0.208013     Biso  1.000000 O
   O29        1.0     0.839100      1.135669      0.321927     Biso  1.000000 O
   O30        1.0     0.581584      0.926225      0.744386     Biso  1.000000 O
   O31        1.0     0.265473      0.792116      0.779045     Biso  1.000000 O
   O32        1.0     0.734039      0.566560      0.072972     Biso  1.000000 O
   O33        1.0     0.843721      0.753202      0.320234     Biso  1.000000 O
   O34        1.0     0.499704      0.394958      0.328455     Biso  1.000000 O
   O35        1.0     0.800264      1.214198      0.104587     Biso  1.000000 O
   O36        1.0     0.534701      0.323534      0.539042     Biso  1.000000 O
   O37        1.0     0.287944      0.394254      0.504061     Biso  1.000000 O
   O38        1.0     0.910889      0.654582      0.507357     Biso  1.000000 O
   O39        1.0     0.554830      1.017788      0.442730     Biso  1.000000 O
   O40        1.0     0.507466      1.072327      0.250549     Biso  1.000000 O
   O41        1.0     0.600307      0.513803      0.406101     Biso  1.000000 O
   O42        1.0     0.863820      1.315073      0.693283     Biso  1.000000 O
   O43        1.0     0.387167      1.122843      0.673519     Biso  1.000000 O
   O44        1.0     0.374630      0.227201      0.070409     Biso  1.000000 O
   O45        1.0     0.621719      0.861362      0.553172     Biso  1.000000 O
   O46        1.0     0.526350      0.887960      0.123421     Biso  1.000000 O
   O47        1.0     0.395823      0.740044      0.373265     Biso  1.000000 O
   O48        1.0     0.619315      0.891120      0.225075     Biso  1.000000 O
   O49        1.0     0.506214      0.697375      0.197729     Biso  1.000000 O
   O50        1.0     0.928854      1.331766      0.935435     Biso  1.000000 O
   O51        1.0     0.147553      0.148292      0.898594     Biso  1.000000 O
   O52        1.0     0.671393      0.614482      0.541736     Biso  1.000000 O
