data_PCOD1500307
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500307 R =  0.0046
Probable space group: P 4/N M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a          8.7500
_cell_length_b          8.7500
_cell_length_c         13.9249
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1066.12
_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      0.73847   0.25542   0.90134
B2      0.24015   0.74973   0.90993
B3      0.26009   0.75578   0.10608
B4      0.76736   0.24870   0.09731
B5      0.22516   0.47215   0.82226
B6      0.24257   0.04026   0.83899
B7      0.02036   0.24886   0.82329
B8      0.44785   0.26306   0.83212
B9     -0.23761   0.96657  -0.81820
B10     -0.22873  -0.46608  -0.82509
B11      0.97996  -0.24473  -0.81163
B12     -0.44669  -0.25521  -0.82823
O1      0.59832   0.27393   0.85888
O2      0.86785   0.24445   0.84620
O3      0.74910   0.24942   0.99951
O4      0.22025   0.61849   0.85748
O5      0.24456   0.88914   0.86486
O6      0.24650   0.74287   1.00830
O7      0.40100   0.74408   0.14842
O8      0.13098   0.75984   0.16185
O9      0.77813   0.38409   0.14658
O10      0.76325   0.11289   0.14642
O11      0.09292   0.38767   0.81783
O12      0.36115   0.39352   0.82413
O13      0.10653   0.11832   0.83292
O14      0.37553   0.12377   0.83710
O15     -0.36916   0.88107  -0.82344
O16     -0.10169   0.88932  -0.80772
O17     -0.36616  -0.38988  -0.82699
O18     -0.09738  -0.38090  -0.81791
#
#_symmetry_space_group_name_H-M  P 4/N M M
#_symmetry_Int_Tables_number  129
#
#   Coordination Sequence :
#
# PCOD1500307 B2O3            R =  0.0046  129
#   2
#   4  8
#    3   6  10  12  18  24  26  28  34  40
#    3   5   9  15  19  21  25  31  35  37
#
#_framework_density   11.26
#
