data_PCOD1500048
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500048 R =  0.0036
Probable space group: P 4/M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a          9.7882
_cell_length_b          9.7882
_cell_length_c         14.9450
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1431.86
_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      0.86224   0.50059   0.14093
B2      0.14123   0.49709   0.14666
B3      0.50261   0.86283   0.13578
B4      0.50473   0.14328   0.13750
B5      0.13947   0.49888   0.85589
B6      0.85963   0.50107   0.85808
B7      0.49700   0.13969   0.85446
B8      0.50411   0.86015   0.85426
B9      0.73712   0.73411   0.08658
B10     -0.72978  -0.73065   0.08792
B11     -0.71894   0.71856   0.08964
B12      0.73840  -0.73289   0.08630
B13     -0.73624  -0.73574  -0.09208
B14      0.74062   0.73862  -0.09093
B15      0.72822  -0.72947  -0.09332
B16     -0.72046   0.72168  -0.09276
O1      0.79128   0.61927   0.12560
O2      1.00139   0.50584   0.15150
O3      0.80021   0.37716   0.12609
O4      0.21560   0.61420   0.13346
O5      0.20174   0.37299   0.13054
O6      0.62413   0.79481   0.12382
O7      0.38226   0.79134   0.13172
O8      0.50061   1.00306   0.13547
O9      0.62808   0.20803   0.12796
O10      0.38578   0.21561   0.12653
O11     -0.00042   0.50124   0.85333
O12      0.21180   0.61851   0.86349
O13      0.20508   0.37645   0.86825
O14      0.79208   0.62265   0.86975
O15      0.78992   0.38005   0.86583
O16      0.49988  -0.00002   0.84740
O17      0.61602   0.21084   0.86784
O18      0.37387   0.20411   0.86686
O19      0.62690   0.79784   0.87169
O20      0.38497   0.78812   0.86510
O21      0.76698   0.76050  -0.00167
O22     -0.75297  -0.75296  -0.00141
O23     -0.73291   0.73068  -0.00146
O24      0.75383  -0.75285  -0.00418
#
#_symmetry_space_group_name_H-M  P 4/M M M
#_symmetry_Int_Tables_number  123
#
#   Coordination Sequence :
#
# PCOD1500048 B2O3            R =  0.0036  123
#   2
#   8  8
#    3   6  11  16  19  23  29  32  35  41
#    3   6  10  13  19  25  27  32  36  39
#
#_framework_density   11.17
#
