data_PCOD1501054
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501054 R =  0.0051
Probable space group: P M M 2
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a          7.1163
_cell_length_b          9.8743
_cell_length_c          6.5540
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           460.54
_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     -0.00033   0.20130   0.41552
B2      0.00042   0.80642   0.41086
B3      0.00562   0.15681   0.78627
B4      0.00592  -0.15748   0.77866
B5     -0.23888   0.37430   0.47825
B6      0.24103  -0.36515   0.45383
B7     -0.23029  -0.37396   0.49158
B8      0.23507   0.37565   0.47626
B9     -0.32953  -0.24946   0.80097
B10      0.33207   0.23833   0.78865
B11     -0.32348   0.24740   0.79240
B12      0.33400  -0.23560   0.77405
O1      0.00691   0.11912   0.58484
O2     -0.16934   0.26374   0.37633
O3      0.16087   0.27044   0.36493
O4      0.01693   0.88748   0.58074
O5      0.15819   0.73831   0.34623
O6     -0.16772   0.73879   0.38953
O7      0.17373   0.18648   0.87911
O8     -0.15984   0.19852   0.87395
O9     -0.16578  -0.18848   0.86143
O10      0.16668  -0.20620   0.86831
O11     -0.32123   0.35798   0.66579
O12     -0.17409   0.50042   0.42601
O13      0.33958  -0.33471   0.62767
O14      0.17816  -0.49536   0.42835
O15     -0.32417  -0.35955   0.67339
O16      0.31714   0.34805   0.66105
O17     -0.49925  -0.19796   0.86337
O18      0.50611   0.19674   0.85388
#
#_symmetry_space_group_name_H-M  P M M 2
#_symmetry_Int_Tables_number   25
#
#   Starting Wyckoff positions:
#
#    1     2g     0.0000   0.2029   0.4151
#    2     2g     0.0000   0.1802   0.7951
#    3     4i    -0.1789   0.3722   0.5122
#    4     4i    -0.3350  -0.2297   0.7779
#
#   Coordination Sequence :
#
# PCOD1501054 B2O3            R =  0.0051   25
#   4
#   2  2  4  4
#    3   4   5   7   8   8   8   8   8   0
#    3   4   6   9   9   8   8   8   8   0
#    3   5   6   6   7   8   8   8   8   0
#    3   5   7   8   8   8   8   8   8   0
#
#_framework_density   26.06
#
