data_PCOD1501439
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501439 R =  0.0056
Probable space group: P -3 1 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   18
_cell_length_a         15.2184
_cell_length_b         15.2184
_cell_length_c          6.5111
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1305.95
_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      0.35224  -0.00814   0.23161
B2     -0.00779   0.35010   0.24604
B3      0.64611   0.65044   0.21091
B4     -0.00112   0.65049   0.75485
B5      0.64839   0.00102   0.78112
B6      0.35304   0.36154   0.76918
B7      0.42796   0.17652   0.34190
B8     -0.19450   0.25483   0.32899
B9     -0.25428  -0.43535   0.33113
B10     -0.18453  -0.43550  -0.33288
B11     -0.25369   0.17589  -0.35714
B12      0.43623   0.26105  -0.32186
B13     -0.43704  -0.17928  -0.34547
B14      0.18479  -0.25380  -0.33336
B15      0.25309   0.44694  -0.30895
B16      0.17364   0.43316   0.35444
B17      0.25820  -0.18737   0.33486
B18     -0.43713  -0.25329   0.31691
B19     -0.18478  -0.27615  -0.23024
B20      0.27957   0.10466  -0.23422
B21     -0.09599   0.17450  -0.23420
B22      0.28690   0.18955   0.18310
B23     -0.09073  -0.27898   0.25757
B24     -0.18304   0.09958   0.27100
B25      0.18952   0.28308   0.23537
B26     -0.27466  -0.09253   0.27169
B27      0.09811  -0.17916   0.29981
B28     -0.28656  -0.18722  -0.23596
B29      0.09244   0.28657  -0.24882
B30      0.18281  -0.09110  -0.24337
B31     -0.19646  -0.00662  -0.15303
B32     -0.00281  -0.19311  -0.14767
B33      0.19324   0.20034  -0.21566
B34      0.00047   0.19451   0.21218
B35      0.19464  -0.00379   0.17661
B36     -0.19297  -0.19119   0.19379
O1      0.41775   0.08215   0.32555
O2      0.34519  -0.09542   0.30918
O3      0.27428  -0.01541   0.11361
O4     -0.09581   0.33319   0.33993
O5      0.08237   0.42808   0.31927
O6     -0.00381   0.27596   0.13294
O7      0.66440   0.57746   0.28972
O8      0.56863   0.66003   0.29628
O9      0.72172   0.73101   0.10563
O10     -0.08843   0.57813   0.66142
O11      0.08997   0.66269   0.68890
O12     -0.00412   0.71760   0.89134
O13      0.66262   0.09461   0.72820
O14      0.58529  -0.08006   0.66013
O15      0.71760  -0.00545   0.90666
O16      0.42388   0.34442   0.67535
O17      0.33866   0.43819   0.69631
O18      0.27447   0.28260   0.87279
O19      0.38465   0.20808   0.19601
O20      0.47432   0.23773   0.50835
O21     -0.20693   0.17235   0.21749
O22     -0.26086   0.23463   0.48985
O23     -0.16518  -0.37758   0.22560
O24     -0.25070  -0.48264   0.50727
O25     -0.20088  -0.37276  -0.20719
O26     -0.16636   0.17043  -0.37158
O27      0.37558   0.18266  -0.19194
O28     -0.38452  -0.20711  -0.21430
O29     -0.48268  -0.23910  -0.51435
O30      0.20523  -0.16776  -0.22761
O31      0.24618  -0.24586  -0.49497
O32      0.17093   0.38011  -0.19375
O33      0.23308   0.48621  -0.48134
O34      0.20299   0.37918   0.23154
O35      0.17143  -0.20122   0.24005
O36     -0.36854  -0.16859   0.21026
O37     -0.26767  -0.26537  -0.26623
O38     -0.09305  -0.19464  -0.17534
O39      0.26160   0.00721  -0.24889
O40      0.20841   0.12737  -0.30576
O41     -0.00553   0.26317  -0.21007
O42     -0.10699   0.08429  -0.16572
O43      0.26787   0.26860   0.17652
O44      0.20722   0.09180   0.18965
O45      0.00157  -0.25707   0.33713
O46     -0.10866  -0.20095   0.21739
O47     -0.24622   0.00296   0.20098
O48     -0.08480   0.12589   0.31765
O49      0.09264   0.20213   0.25040
O50     -0.20061  -0.11777   0.30163
O51      0.11442  -0.08252   0.27613
O52     -0.20865  -0.08936  -0.26126
O53      0.11163   0.20843  -0.27938
O54      0.08535  -0.11091  -0.21557
#
#_symmetry_space_group_name_H-M  P -3 1 M
#_symmetry_Int_Tables_number  162
#
#   Starting Wyckoff positions:
#
#    1     6k     0.3579   0.0000   0.1648
#    2    12l     0.4445   0.1877   0.3438
#    3    12l    -0.1789  -0.2776  -0.2546
#    4     6k    -0.2012   0.0000  -0.2049
#
#   Coordination Sequence :
#
# PCOD1501439 B2O3            R =  0.0056  162
#   4
#   6 12 12  6
#    3   4   6   8   6   4   3   1   0   0
#    3   5   7   6   7   5   2   0   0   0
#    3   5   7   8   7   4   1   0   0   0
#    3   4   6  10   6   4   2   0   0   0
#
#_framework_density   27.57
#
