data_PCOD1500103
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500103 R =  0.0033
Probable space group: P -3 1 C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a         12.9583
_cell_length_b         12.9583
_cell_length_c          8.1687
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1187.90
_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      0.33398   0.66607   0.01439
B2      0.33292   0.66446   0.47873
B3      0.66673   0.33075   0.97209
B4      0.66728   0.33167   0.51814
B5      0.55347   0.44415   0.41255
B6     -0.45255   0.10529   0.41282
B7     -0.10530  -0.56571   0.41333
B8     -0.44479  -0.55465   0.07685
B9     -0.10601   0.43132   0.07854
B10      0.53240   0.10568   0.07823
B11     -0.55374  -0.45085  -0.42209
B12      0.44060  -0.10711  -0.42167
B13      0.10513   0.54057  -0.42007
B14      0.45017   0.55371   0.91363
B15      0.10583  -0.45221   0.91428
B16     -0.55584  -0.10558   0.91319
O1      0.39672   0.60724  -0.00526
O2      0.21226   0.60300  -0.00319
O3      0.39272   0.78765  -0.00519
O4      0.21141   0.60082   0.49758
O5      0.39123   0.78605   0.49680
O6      0.39631   0.60611   0.49678
O7      0.60156   0.20937   0.99307
O8      0.78790   0.38744   0.99627
O9      0.60981   0.39566   0.98918
O10      0.60677   0.39280   0.49955
O11      0.60561   0.20987   0.49945
O12      0.78854   0.39160   0.49509
O13      0.55798   0.44481   0.24478
O14      0.50459   0.50250   0.49256
O15     -0.46368   0.10806   0.24612
O16     -0.50377  -0.00225   0.49233
O17     -0.10559  -0.57595   0.24613
O18      0.00021  -0.50092   0.49581
O19     -0.49882  -0.50071  -0.00170
O20     -0.00011   0.49862  -0.00225
O21      0.48138  -0.00137  -0.00241
O22     -0.55168  -0.45014  -0.25424
O23      0.45063  -0.10458  -0.25441
O24      0.10502   0.53487  -0.25242
#
#_symmetry_space_group_name_H-M  P -3 1 C
#_symmetry_Int_Tables_number  163
#
#   Coordination Sequence :
#
# PCOD1500103 B2O3            R =  0.0033  163
#   2
#   4 12
#    3   6  10  18  28  32  46  72  85  89
#    3   6  10  16  24  34  44  60  82  99
#
#_framework_density   13.47
#
