data_PCOD1502281
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502281 R =  0.0035
Probable space group: P 4 M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a         10.3347
_cell_length_b         10.3347
_cell_length_c          3.8574
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           412.00
_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      0.11856   0.49990   0.82154
B2      0.87860   0.49658   0.85540
B3      0.50346   0.13215   0.90663
B4      0.50147   0.88503   0.85675
B5     -0.11911   0.70526   1.16983
B6      0.12633  -0.70220   1.18489
B7     -0.70727  -0.12479   1.15252
B8      0.71670   0.12075   1.18164
B9     -0.11151  -0.71126   1.18395
B10      0.12164   0.70248   1.15740
B11     -0.70439   0.12202   1.20572
B12      0.70834  -0.11888   1.17642
O1      0.16800   0.61833   0.91247
O2     -0.00439   0.49384   0.68800
O3      0.17243   0.39029   0.96134
O4      0.82738   0.61315   0.95683
O5      0.82976   0.38400   0.99223
O6      0.62473   0.17935   0.97833
O7      0.39876   0.18745   1.06730
O8      0.49187   0.01219   0.75714
O9      0.61992   0.83430   0.94257
O10      0.39065   0.82227   0.95819
O11      0.00202   0.68346   1.30274
O12     -0.19491   0.80273   1.29964
O13      0.00640  -0.68558   1.33325
O14      0.17440  -0.82596   1.16678
O15     -0.68991  -0.00507   1.29895
O16     -0.79782  -0.20572   1.29615
O17      0.69060   0.00139   1.32007
O18      0.84186   0.16466   1.17081
#
#_symmetry_space_group_name_H-M  P 4 M M
#_symmetry_Int_Tables_number   99
#
#   Starting Wyckoff positions:
#
#    1     4f     0.1279   0.5000   0.8511
#    2     8g    -0.1199   0.7148   1.1725
#
#   Coordination Sequence :
#
# PCOD1502281 B2O3            R =  0.0035   99
#   2
#   4  8
#    3   4   6  10  12  13  16  21  24   0
#    3   5   7   9  12  15  17  19  21   0
#
#_framework_density   29.13
#
