data_PCOD1500497
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500497 R =  0.0020
Probable space group: P 43 2 2
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a         18.4959
_cell_length_b         18.4959
_cell_length_c          4.7290
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1617.77
_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      0.50229   0.96140  -0.00342
B2      0.50148   0.03781   0.49447
B3      0.03618   0.49962   0.75308
B4      0.96208   0.49989   0.25479
B5      0.49699   0.81360  -0.01277
B6      0.50283  -0.81375   0.47901
B7     -0.81606   0.49873  -0.26540
B8      0.81481   0.51085   0.25082
B9      0.50232  -0.73847  -0.02064
B10      0.49534   0.73936   0.48724
B11      0.74052   0.51271  -0.24985
B12     -0.74220   0.49007   0.23470
B13      0.50713  -0.59085   0.02158
B14      0.49241   0.59156   0.51650
B15      0.59282   0.50571  -0.23508
B16     -0.59445   0.49736   0.24896
O1      0.50498   0.88732  -0.00862
O2      0.49609   0.99706   0.24951
O3      0.50983   0.99988  -0.24950
O4      0.50218   0.11207   0.49206
O5     -0.00127   0.50795   0.50489
O6      0.11008   0.49374   0.74866
O7     -0.00032   0.50156   1.00512
O8      0.88798   0.49931   0.25413
O9      0.49073   0.77636   0.23693
O10      0.50154   0.77652  -0.26305
O11      0.50155  -0.77862   0.22350
O12      0.50198  -0.77354   0.72345
O13     -0.77621   0.49877  -0.02090
O14     -0.78187   0.49002  -0.52050
O15      0.77776   0.50756  -0.00002
O16      0.77731   0.51783   0.49937
O17      0.50591  -0.66460  -0.00766
O18      0.49293   0.66531   0.48826
O19      0.66644   0.51284  -0.24885
O20     -0.66812   0.48962   0.24676
O21      0.56270  -0.55158  -0.09375
O22      0.44851  -0.55547   0.13373
O23      0.43684   0.55204   0.40208
O24      0.54921   0.55718   0.64492
#
#_symmetry_space_group_name_H-M  P 43 2 2
#_symmetry_Int_Tables_number   95
#
#   Coordination Sequence :
#
# PCOD1500497 B2O3            R =  0.0020   95
#   4
#   4  4  4  4
#    3   6   9  13  21  31  40  49   0   0
#    3   6  10  16  22  30  40  49   0   0
#    3   6  11  17  23  29  38  49   0   0
#    3   6  12  18  24  32  38  47   0   0
#
#_framework_density    9.89
#
