data_PCOD1501655
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501655 R =  0.0043
Probable space group: P -6 M 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    9
_cell_length_a          8.8484
_cell_length_b          8.8484
_cell_length_c          8.5128
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           577.20
_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      0.87650   0.11397   0.15271
B2      0.86502   0.75782   0.14609
B3     -0.74342   0.13279   0.15404
B4      0.86993   0.10847   0.85242
B5      0.86795   0.75273   0.85121
B6     -0.74539   0.13923   0.86032
B7      1.01591   0.35820   0.35031
B8     -0.35751   0.64910   0.35464
B9     -0.62558  -0.98297   0.35794
B10      0.99868   0.34660  -0.35392
B11     -0.35835   0.61665  -0.35140
B12     -0.63626  -0.98577  -0.34329
B13     -0.35682  -1.01907   0.35645
B14     -0.65607   0.36847   0.35045
B15      0.97427   0.62481   0.34653
B16     -0.36397  -1.02564  -0.34508
B17     -0.64771   0.35264  -0.35132
B18      0.98419   0.62889  -0.35321
O1      1.01026   0.24698   0.23536
O2      0.91020   0.08302   0.00234
O3      0.74415  -0.02067   0.23483
O4      0.98366   0.72619   0.22104
O5      0.73667   0.76052   0.23458
O6      0.90346   0.82717  -0.00215
O7     -0.76319   0.25447   0.23750
O8     -0.72890   0.00544   0.23304
O9     -0.67088   0.17876   0.00675
O10      0.99685   0.24010   0.76380
O11      0.73351  -0.03037   0.77825
O12      0.99015   0.73094   0.77087
O13      0.71603   0.71951   0.77832
O14     -0.75277   0.26694   0.77465
O15     -0.74266   0.00726   0.77722
O16      0.93905   0.45707   0.32331
O17      1.06173   0.34045   0.50032
O18     -0.48420   0.48242   0.31700
O19     -0.28920   0.68140   0.50348
O20     -0.45584  -0.94135   0.33335
O21     -0.67543  -0.96344   0.50569
O22      0.93500   0.45735  -0.32711
O23     -0.47013   0.44112  -0.33158
O24     -0.52853  -1.05342  -0.31768
O25     -0.32128  -1.04966   0.50577
O26     -0.71525   0.34605   0.50230
O27      0.99317   0.68842   0.49651
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Starting Wyckoff positions:
#
#    1     6n     0.8882   0.1118   0.1338
#    2    12o     0.9866   0.3648   0.3564
#
#   Coordination Sequence :
#
# PCOD1501655 B2O3            R =  0.0043  187
#   2
#   6 12
#    3   6   9  10  11  12  11   8   7   0
#    3   5   8  12  13  10   8  10  11   0
#
#_framework_density   31.18
#
