data_PCOD1500736
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500736 R =  0.0028
Probable space group: C M M A
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a          9.9029
_cell_length_b          9.0418
_cell_length_c         18.8517
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1687.98
_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      0.25002   0.00372   0.57065
B2      0.74042   0.51250   0.42583
B3      0.74609   0.00853   0.43069
B4      0.25675   0.49763   0.57059
B5      0.74694   0.50101   0.57084
B6      0.24296   0.00455   0.42537
B7      0.25240   0.50434   0.42531
B8      0.74637  -0.00175   0.57603
B9      0.13583   0.25054   0.62448
B10     -0.13720   0.24980   0.62293
B11     -0.14272  -0.24050  -0.62498
B12      0.13187  -0.24824  -0.62567
B13      0.63088  -0.25291   0.62506
B14      0.35751  -0.24992   0.62494
B15      0.35729   0.25152  -0.62955
B16      0.62973   0.25728  -0.62288
O1      0.24322   0.00811   0.49805
O2      0.19903   0.11887   0.60974
O3      0.29618  -0.12081   0.60421
O4      0.75216   0.51136   0.49827
O5      0.68594   0.39277   0.39152
O6      0.78794   0.63063   0.38757
O7      0.74065   0.00203   0.50335
O8      0.69808   0.13116   0.39599
O9      0.79823  -0.10828   0.39314
O10      0.25720   0.50560   0.49797
O11      0.19749   0.37960   0.60405
O12      0.29508   0.61813   0.60997
O13      0.79923   0.37883   0.60411
O14      0.69173   0.61462   0.60940
O15      0.19736  -0.11848   0.39029
O16      0.29203   0.12208   0.38729
O17      0.29723   0.38301   0.38851
O18      0.19442   0.61999   0.38940
O19      0.69821  -0.12303   0.61166
O20      0.79854   0.11684   0.61228
O21     -0.00094   0.25034   0.63633
O22     -0.00558  -0.24607  -0.63534
O23      0.49422  -0.24943   0.63737
O24      0.49479   0.24856  -0.63892
#
#_symmetry_space_group_name_H-M  C M M A
#_symmetry_Int_Tables_number   67
#
#   Coordination Sequence :
#
# PCOD1500736 B2O3            R =  0.0028   67
#   2
#   8  8
#    3   6  10  16  20  24  30  32  38  44
#    3   6  11  16  20  24  29  34  37  42
#
#_framework_density    9.48
#
