data_PCOD1500591
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500591 R =  0.0028
Probable space group: C C C M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   20
_cell_length_a         20.7860
_cell_length_b         27.2541
_cell_length_c          9.3720
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          5309.29
_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      0.24884   0.24944   0.35428
B2      0.74799   0.25694   0.14757
B3      0.74836   0.74381   0.64568
B4      0.24949   0.75339   0.85300
B5      0.74839   0.74619   0.35322
B6      0.25013   0.75159   0.14562
B7      0.24882   0.24967   0.64716
B8      0.74898   0.25380   0.85509
B9      0.13079   0.27580   0.26253
B10     -0.13095  -0.26903   0.25850
B11     -0.13188   0.27259   0.24018
B12      0.12976  -0.26212   0.23820
B13     -0.13183  -0.27549  -0.25776
B14      0.12991   0.26935  -0.25492
B15      0.12947  -0.26000   0.75383
B16     -0.13067   0.26765   0.75650
B17      0.63153   0.77204   0.25382
B18      0.36813   0.22672   0.26296
B19      0.37022   0.77146   0.23634
B20      0.62926   0.23523   0.24266
B21      0.36741   0.22874  -0.25416
B22      0.62936   0.76512  -0.26162
B23      0.63066   0.23036   0.75914
B24      0.36965   0.77099   0.75578
B25     -0.06072   0.28466  -0.00181
B26      0.05907  -0.27221  -0.00315
B27      0.05963   0.28704   0.50466
B28     -0.06066  -0.28252   0.49976
B29      0.44014   0.78846  -0.00614
B30      0.55892   0.22070   0.00210
B31      0.55987   0.78157   0.49595
B32      0.43932   0.21699   0.50570
B33     -0.07173  -0.26642  -0.00108
B34      0.06994   0.27290   0.00412
B35      0.06944  -0.26653   0.49659
B36     -0.07105   0.27414   0.49794
B37      0.42760   0.22348   0.00302
B38      0.56961   0.77270  -0.00351
B39      0.57000   0.22972   0.50031
B40      0.42871   0.77323   0.49777
O1      0.24871   0.24921   0.50077
O2      0.19354   0.26144   0.28206
O3      0.30486   0.23967   0.28220
O4      0.69149   0.25010   0.22050
O5      0.80443   0.26097   0.22264
O6      0.74916   0.25415   0.00143
O7      0.74795   0.74588   0.49950
O8      0.69246   0.75161   0.72030
O9      0.80457   0.73528   0.71815
O10      0.30700   0.75782   0.78211
O11      0.19356   0.74928   0.77598
O12      0.24843   0.75288   0.99933
O13      0.69300   0.75571   0.27857
O14      0.80561   0.74248   0.28097
O15      0.30674   0.75936   0.21729
O16      0.19502   0.74253   0.22180
O17      0.19225   0.25504   0.72121
O18      0.30514   0.24324   0.72134
O19      0.69316   0.24452   0.78174
O20      0.80540   0.25816   0.78021
O21      0.09377   0.28709   0.37930
O22      0.10204   0.27011   0.13177
O23     -0.09355  -0.28248   0.37272
O24     -0.10412  -0.26301   0.12604
O25     -0.09525   0.28368   0.12292
O26     -0.10228   0.26782   0.37030
O27      0.09104  -0.25997   0.11987
O28      0.10250  -0.26872   0.37000
O29     -0.10507  -0.26569  -0.12720
O30     -0.09298  -0.28503  -0.37273
O31      0.10358   0.26790  -0.12090
O32      0.09191   0.28270  -0.36820
O33      0.10289  -0.25787   0.62010
O34      0.09070  -0.27058   0.86846
O35     -0.10479   0.26685   0.62198
O36     -0.09203   0.27893   0.87051
O37      0.59214   0.78120   0.36845
O38      0.60453   0.77045   0.12050
O39      0.40591   0.21693   0.37952
O40      0.39579   0.22924   0.13032
O41      0.40705   0.78297   0.11956
O42      0.39703   0.77008   0.36977
O43      0.59225   0.22147   0.12825
O44      0.60094   0.23945   0.37409
O45      0.39451   0.23240  -0.12111
O46      0.40619   0.21713  -0.36784
O47      0.60059   0.76360  -0.13015
O48      0.59358   0.77814  -0.37878
O49      0.60468   0.23117   0.62478
O50      0.59141   0.22308   0.87484
O51      0.39554   0.76540   0.62221
O52      0.40794   0.78647   0.86626
O53      0.00516   0.28203   0.00191
O54     -0.00681  -0.27540  -0.00144
O55     -0.00602   0.28246   0.50168
O56      0.00398  -0.27254   0.49969
O57      0.50610   0.78625  -0.00370
O58      0.49310   0.21789   0.00166
O59      0.49388   0.78087   0.49919
O60      0.50420   0.22608   0.50455
#
#_symmetry_space_group_name_H-M  C C C M
#_symmetry_Int_Tables_number   66
#
#   Coordination Sequence :
#
# PCOD1500591 B2O3            R =  0.0028   66
#   4
#   8 16  8  8
#    3   6   8  13  16  17  20  25  30   0
#    3   6   9  12  16  18  21  25  27   0
#    3   6   8  13  16  17  22  26  27   0
#    3   6  10  11  14  21  22  22  27   0
#
#_framework_density    7.53
#
