data_PCOD1500240
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500240 R =  0.0033
Probable space group: P 43 2 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a         14.3426
_cell_length_b         14.3426
_cell_length_c          6.9102
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1421.49
_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      0.50402   0.39371   0.00766
B2      0.49650   0.59821   0.49828
B3      0.60327   0.49894   0.75126
B4      0.39207   0.49070   0.25323
B5      0.52116   0.20477  -0.01266
B6      0.49646  -0.21125   0.47823
B7     -0.20772   0.52624  -0.24673
B8      0.20285   0.51261   0.25408
B9      0.50103   0.09211   0.29774
B10     -0.50415  -0.09427   0.78611
B11     -0.09450   0.49878   0.05978
B12      0.08655  -0.49941   0.56173
B13     -0.50708   0.09004  -0.31825
B14      0.49798  -0.08972   0.17599
B15      0.08630   0.49801  -0.05157
B16     -0.09418  -0.50440  -0.55410
O1      0.43925   0.43339   0.12813
O2      0.50475   0.29898  -0.02000
O3      0.55915   0.44942  -0.10571
O4      0.55214   0.55823   0.63691
O5      0.44051   0.54314   0.38519
O6      0.49630   0.69318   0.47417
O7      0.69831   0.50833   0.75748
O8      0.29653   0.49351   0.25084
O9      0.51783   0.16045   0.16317
O10      0.51906   0.15336  -0.17996
O11      0.49713  -0.16066   0.30940
O12      0.49675  -0.16529   0.65272
O13     -0.15867   0.52617  -0.07612
O14     -0.16038   0.51797  -0.41839
O15      0.15370   0.51644   0.08394
O16      0.15598   0.51195   0.42729
O17      0.49462   0.00116   0.23772
O18      0.49437   0.11508   0.48991
O19     -0.50870  -0.00335   0.72461
O20     -0.50345  -0.11065   0.98191
O21     -0.00399   0.48240   0.00510
O22     -0.11538   0.50545   0.25321
O23     -0.00312  -0.51569   0.50201
O24      0.10768  -0.49843   0.75528
#
#_symmetry_space_group_name_H-M  P 43 2 2
#_symmetry_Int_Tables_number   95
#
#   Coordination Sequence :
#
# PCOD1500240 B2O3            R =  0.0033   95
#   3
#   4  4  8
#    3   6  12  22  26  29  40  57  84 116
#    3   6  10  16  24  33  42  55  70  88
#    3   6   8  13  22  34  48  55  59  77
#
#_framework_density   11.26
#
