data_PCOD1500332
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500332 R =  0.0032
Probable space group: I 41/A M D
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   24
_cell_length_a         16.3839
_cell_length_b         16.3839
_cell_length_c         15.0555
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4041.37
_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      0.18068   0.11792   0.29772
B2      0.32575   0.88899   0.79014
B3      0.12742   0.92852   0.54829
B4      0.36848   0.07367   0.04400
B5      0.32539   0.12005   0.20866
B6      0.17537   0.88099   0.71101
B7      0.36939   0.92970   0.95479
B8      0.13156   0.07427   0.46136
B9      0.81965   0.88312   0.70608
B10      0.67281   0.12106   0.20643
B11      0.87203   0.07593   0.45250
B12      0.62929   0.92961   0.95546
B13      0.67211   0.88304   0.78889
B14      0.81946   0.12443   0.29084
B15      0.63381   0.07543   0.04128
B16      0.86799   0.93339   0.54510
B17      0.67641   0.61978   0.79097
B18      0.82433   0.38393   0.29017
B19      0.62998   0.42783   0.04198
B20      0.87216   0.57052   0.54213
B21      0.82249   0.61770   0.70484
B22      0.67624   0.38499   0.20615
B23      0.86614   0.42456   0.45572
B24      0.63033   0.57375   0.95426
B25      0.31900   0.37906   0.20552
B26      0.17600   0.62225   0.70872
B27      0.37050   0.57203   0.95424
B28      0.12908   0.42959   0.45505
B29      0.17289   0.37960   0.29102
B30      0.32354   0.62448   0.79419
B31      0.13134   0.57184   0.54720
B32      0.37147   0.42835   0.04499
B33      0.00135   0.16963   0.50255
B34      0.50016  -0.16448   0.99873
B35      0.07880  -0.24828   0.74937
B36      0.41593   0.25168   0.25399
B37      0.50072   0.16556  -0.00268
B38     -0.00528  -0.16520  -0.49197
B39      0.41719  -0.24311  -0.25026
B40      0.08271   0.24436  -0.74750
B41      0.49914   0.66873   0.99395
B42      0.00033   0.33574   0.50290
B43     -0.41839   0.25480   0.24826
B44     -0.08797  -0.24908   0.75121
B45      0.00237   0.66755  -0.49360
B46      0.50095   0.33163   0.00275
B47     -0.08368   0.25349  -0.75147
B48     -0.41755  -0.25070  -0.25630
O1      0.25439   0.10883   0.25543
O2      0.16994   0.08638   0.38136
O3      0.12455   0.17271   0.26538
O4      0.24952   0.88885   0.75233
O5      0.33609   0.92584   0.87122
O6      0.38178   0.83180   0.76297
O7      0.16356   0.91678   0.62950
O8      0.13933   1.00089   0.50447
O9      0.06582   0.87723   0.52187
O10      0.33175   0.08929   0.12410
O11      0.43008   0.12378   0.01485
O12      0.35827  -0.00129   0.00499
O13      0.38031   0.17760   0.23687
O14      0.12031   0.82405   0.74061
O15      0.42852   0.87490   0.97909
O16      0.07397   0.12942   0.48964
O17      0.74689   0.89415   0.74951
O18      0.83470   0.92432   0.62826
O19      0.87174   0.82247   0.73313
O20      0.74433   0.11198   0.25290
O21      0.66442   0.08298   0.12578
O22      0.62011   0.18261   0.22934
O23      0.83830   0.08728   0.37002
O24      0.92987   0.12986   0.48259
O25      0.85889   0.00468   0.49834
O26      0.65739   0.91681   0.87076
O27      0.57277   0.87668   0.99040
O28      0.64375   1.00290   0.99682
O29      0.62246   0.82145   0.75882
O30      0.86882   0.18515   0.25841
O31      0.57459   0.12858   0.01281
O32      0.92150   0.87496   0.51523
O33      0.74748   0.60875   0.74440
O34      0.66793   0.58601   0.87396
O35      0.62099   0.67704   0.76285
O36      0.75225   0.38934   0.24405
O37      0.82794   0.41382   0.37529
O38      0.88280   0.32909   0.26337
O39      0.66298   0.42201   0.12559
O40      0.57439   0.37019   0.01520
O41      0.63710   0.49949  -0.00441
O42      0.83597   0.58299   0.62322
O43      0.85930   0.49829   0.49824
O44      0.93185   0.62284   0.51327
O45      0.87399   0.67790   0.73456
O46      0.62197   0.32724   0.23555
O47      0.92834   0.37295   0.47944
O48      0.57117   0.62759   0.98141
O49      0.24578   0.39097   0.24778
O50      0.33413   0.41647   0.12563
O51      0.37315   0.32212   0.23725
O52      0.24917   0.61747   0.75291
O53      0.16552   0.58107   0.62994
O54      0.11951   0.68003   0.73320
O55      0.33820   0.58128   0.87075
O56      0.42644   0.62820   0.98391
O57      0.36036   0.50019   0.99967
O58      0.15915   0.41736   0.37096
O59      0.14314   0.50180   0.49874
O60      0.07274   0.37589   0.48881
O61      0.12258   0.31721   0.26412
O62      0.37424   0.68787   0.77169
O63      0.07579   0.62876   0.51839
O64      0.42992   0.37404   0.01698
O65      0.00086   0.25262   0.51452
O66      0.50029  -0.24804   1.00388
O67     -0.00445  -0.24804   0.75887
O68      0.49910   0.25570   0.26401
O69      0.49817   0.24894  -0.01063
O70     -0.00248  -0.24887  -0.49439
O71      0.49926  -0.24931  -0.26661
O72     -0.00061   0.24417  -0.75629
#
#_symmetry_space_group_name_H-M  I 41/A M D
#_symmetry_Int_Tables_number  141
#
#   Coordination Sequence :
#
# PCOD1500332 B2O3            R =  0.0032  141
#   2
#  32 16
#    3   6  11  15  21  30  45  61  80  91
#    3   6  11  14  21  32  45  64  78  86
#
#_framework_density   11.88
#
