data_PCOD1500290
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500290 R =  0.0057
Probable space group: I -4 2 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   16
_cell_length_a         16.2546
_cell_length_b         16.2546
_cell_length_c          9.6556
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2551.13
_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_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1      0.11653  -0.00048  -0.00405
B2      0.88554  -0.00374   0.00506
B3      0.00220   0.88218   0.00315
B4     -0.00012   0.11322  -0.00077
B5      0.61753   0.49859   0.49569
B6      0.38735   0.50073   0.50797
B7      0.50193   0.38400   0.50479
B8      0.50262   0.61579   0.49704
B9      0.28477   0.00212   0.00079
B10     -0.28274  -0.00072  -0.00401
B11      0.00336  -0.28643   0.00177
B12      0.00688   0.28128  -0.00132
B13      0.78611   0.49578   0.49976
B14      0.21891   0.50352   0.50353
B15      0.50301   0.21553   0.50217
B16      0.50125   0.78431   0.49743
B17      0.38673   0.00226  -0.22079
B18     -0.38787  -0.00539  -0.22260
B19      0.00541  -0.39184   0.21939
B20      0.01128   0.38340   0.22132
B21     -0.38401   0.00842   0.21891
B22      0.39113   0.00023   0.21771
B23     -0.00130  -0.39181  -0.21612
B24      0.00351   0.38363  -0.22364
B25      0.89856   0.49530   0.29267
B26      0.12083   0.49622   0.27504
B27      0.50273   0.11102   0.72223
B28      0.49554   0.88597   0.71958
B29      0.11424   0.49839   0.72254
B30      0.88803   0.49475   0.72100
B31      0.50092   0.11737   0.27397
B32      0.50618   0.89325   0.28488
O1      0.07373   0.07234  -0.00235
O2      0.20055  -0.00004   0.00565
O3      0.07403  -0.07346  -0.00161
O4      0.92786   0.06924  -0.00095
O5      0.80150  -0.00437  -0.00578
O6      0.92862  -0.07637   0.00356
O7      0.00367   0.79788   0.00125
O8     -0.00221   0.19743  -0.00096
O9      0.57546   0.42537   0.49991
O10      0.57441   0.57125   0.49521
O11      0.70185   0.49933   0.49282
O12      0.42986   0.42785   0.50671
O13      0.42926   0.57399   0.50176
O14      0.30313   0.50035   0.50493
O15      0.50044   0.29980   0.50488
O16      0.50399   0.70006   0.49377
O17      0.32466   0.00115  -0.12438
O18      0.32920  -0.00166   0.12124
O19     -0.32623  -0.00603  -0.12534
O20     -0.32358   0.00523   0.11993
O21      0.00269  -0.32903   0.12450
O22     -0.00126  -0.32937  -0.12050
O23      0.00604   0.32368   0.12150
O24      0.00214   0.32321  -0.12433
O25      0.83237   0.49293   0.38075
O26      0.82543   0.49514   0.62568
O27      0.17761   0.50122   0.37981
O28      0.17581   0.50053   0.62554
O29      0.50271   0.17178   0.62352
O30      0.49864   0.17501   0.37781
O31      0.49506   0.82456   0.62190
O32      0.50790   0.82923   0.37766
O33      0.42941   0.07400  -0.24338
O34      0.42436  -0.07067  -0.25586
O35     -0.42588   0.06785  -0.25412
O36     -0.43088  -0.07676  -0.24760
O37      0.07782  -0.43393   0.23972
O38     -0.06631  -0.43036   0.25845
O39      0.08562   0.42130   0.24555
O40     -0.05882   0.42450   0.26156
O41     -0.42497   0.08128   0.24143
O42     -0.42310  -0.06305   0.25744
O43      0.43071   0.07334   0.24451
O44      0.43224  -0.07125   0.25010
O45      0.07149  -0.43063  -0.24828
O46     -0.07345  -0.43253  -0.24583
O47      0.07597   0.42480  -0.24880
O48     -0.06891   0.42314  -0.25556
#
#_symmetry_space_group_name_H-M  I -4 2 M
#_symmetry_Int_Tables_number  121
#
#   Coordination Sequence :
#
# PCOD1500290 B2O3            R =  0.0057  121
#   3
#   8  8 16
#    3   5   9  16  25  33  37  48  73  95
#    3   6   9  14  23  30  43  60  69  86
#    3   5   9  13  19  31  45  58  75  84
#
#_framework_density   12.54
#
