data_PCOD1500494
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500494 R =  0.0047
Probable space group: P 4 21 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a         10.9520
_cell_length_b         10.9520
_cell_length_c         13.6858
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1641.56
_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      0.41163   0.41145   0.50112
B2      0.58841   0.58870   0.49840
B3      0.08971   0.91216   0.50404
B4      0.91367   0.08979   0.50020
B5      0.46644   0.16798   0.50077
B6     -0.46208  -0.16655   0.49110
B7      0.33410   0.96496   0.50096
B8      0.67062   0.03629   0.49740
B9      0.03271   0.66892  -0.48978
B10      0.96741   0.33263  -0.49359
B11      0.16866   0.46844  -0.49876
B12     -0.16837  -0.46683  -0.49648
O1      0.49957   0.50034   0.49608
O2      0.44264   0.29054   0.50795
O3      0.29118   0.44464   0.50805
O4      0.56029   0.71027   0.49077
O5      0.70865   0.55555   0.50885
O6      0.21160   0.94042   0.50551
O7      0.05476   0.79182   0.50321
O8      0.00238   1.00184   0.50546
O9      0.79249   0.06021   0.50979
O10      0.94610   0.21052   0.49282
O11      0.58537   0.12815   0.50143
O12      0.37338   0.08403   0.50303
O13     -0.36888  -0.08270   0.49358
O14     -0.58079  -0.12671   0.49554
O15      0.12707   0.58659  -0.49573
O16     -0.08544   0.62690  -0.49111
O17      1.08540   0.37499  -0.49258
O18      0.87287   0.41489  -0.49788
#
#_symmetry_space_group_name_H-M  P 4 21 2
#_symmetry_Int_Tables_number   90
#
#   Coordination Sequence :
#
# PCOD1500494 B2O3            R =  0.0047   90
#   2
#   4  8
#    3   6  10  10  16  19  20  23  28  30
#    3   5   9  13  15  17  21  25  26  30
#
#_framework_density    7.31
#
