data_PCOD1500250
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500250 R =  0.0048
Probable space group: P 4 M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a         11.5193
_cell_length_b         11.5193
_cell_length_c         18.5003
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2454.89
_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      0.31886   0.00316   0.38013
B2      0.68765   0.00053   0.37340
B3      0.00021   0.31768   0.37510
B4      0.00343   0.68012   0.37954
B5      0.61857  -0.21644   0.33914
B6     -0.61361   0.21674   0.33626
B7      0.21911   0.61708   0.33604
B8     -0.21073  -0.61694   0.32641
B9      0.62013   0.21629   0.33177
B10     -0.61441  -0.21330   0.33962
B11      0.21991  -0.61479   0.33974
B12     -0.21263   0.61630   0.33667
B13      0.15941   0.00350   0.48720
B14     -0.16360  -0.00057   0.48681
B15     -0.00717   0.16340   0.48611
B16      0.00170  -0.16159   0.48770
O1      0.25479   0.00570   0.44263
O2      0.34896   0.10481   0.34636
O3      0.34965  -0.10109   0.34998
O4      0.65521  -0.10305   0.34278
O5      0.65659   0.10404   0.34235
O6      0.74644  -0.00053   0.43793
O7     -0.00910   0.25305   0.43714
O8     -0.09873   0.34633   0.33783
O9      0.10705   0.35070   0.34971
O10      0.10635   0.65091   0.34702
O11     -0.10065   0.65292   0.34780
O12      0.00353   0.74439   0.44204
O13      0.50174  -0.23975   0.34043
O14      0.69767  -0.30549   0.33892
O15     -0.49676   0.23974   0.33350
O16     -0.69144   0.30606   0.34362
O17      0.24597   0.50107   0.33435
O18      0.30560   0.69888   0.33531
O19     -0.23494  -0.50046   0.33045
O20     -0.30005  -0.69566   0.32800
O21      0.09558   0.10379   0.49451
O22      0.10319  -0.10065   0.49696
O23     -0.10832   0.10343   0.49905
O24     -0.10084  -0.10125   0.49530
#
#_symmetry_space_group_name_H-M  P 4 M M
#_symmetry_Int_Tables_number   99
#
#   Coordination Sequence :
#
# PCOD1500250 B2O3            R =  0.0048   99
#   3
#   4  8  4
#    3   6   8  12  16  19  22  24  29  33
#    3   6  10  13  16  19  22  26  29  32
#    3   5   7   9  13  19  24  27  28  30
#
#_framework_density    6.52
#
