data_PCOD1501225
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501225 R =  0.0020
Probable space group: P 42/M C M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    4
_cell_length_a          5.9978
_cell_length_b          5.9978
_cell_length_c          7.2843
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           262.05
_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      0.18830   0.18520   0.32538
B2      0.82171   0.81311   0.32476
B3      0.80936   0.20128   0.81479
B4      0.18100   0.82668   0.83178
B5      0.82981   0.17910   0.15818
B6      0.19316   0.81122   0.17395
B7      0.18835   0.19147   0.67127
B8      0.81271   0.82970   0.66620
O1      0.24441   0.25925   0.49748
O2      0.01463   0.28063   0.23131
O3      0.28468  -0.00586   0.25834
O4      0.75825   0.74552   0.49683
O5      1.00383   0.71527   0.24412
O6      0.73407   1.00424   0.25074
O7      1.00775   0.28837   0.75480
O8      0.71559   0.02451   0.72347
O9      0.74505   0.24524   0.99206
O10     -0.01385   0.73985   0.76400
O11      0.28124   1.00205   0.74363
O12      0.25874   0.75740   0.99909
#
#_symmetry_space_group_name_H-M  P 42/M C M
#_symmetry_Int_Tables_number  132
#
#   Starting Wyckoff positions:
#
#    1     8o     0.2083   0.2083   0.3128
#
#   Coordination Sequence :
#
# PCOD1501225 B2O3            R =  0.0020  132
#   1
#   8
#    3   5   5   4   4   4   4   4   4   0
#
#_framework_density   30.53
#
