data_PCOD1500120
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500120 R =  0.0051
Probable space group: P 6/M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    7
_cell_length_a         15.8195
_cell_length_b         15.8195
_cell_length_c          6.4880
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1406.14
_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      0.33262   0.66782   0.49944
B2      0.66797   0.33559   0.48342
B3      0.13345   0.55150   0.48910
B4     -0.55469  -0.41888   0.50547
B5      0.41554  -0.13295   0.49165
B6     -0.13473  -0.53739   0.48622
B7      0.54077   0.40512   0.50879
B8     -0.41743   0.13723   0.49378
B9      0.50471   0.00290   0.20112
B10      0.00089   0.51403   0.19756
B11      0.49708   0.49611   0.21783
B12      0.48327   0.00320  -0.21764
B13     -0.00082   0.50425  -0.22185
B14      0.48833   0.48970  -0.20407
O1      0.23345   0.60690   0.49231
O2      0.37166   0.76716   0.49142
O3      0.39315   0.62903   0.50471
O4      0.60360   0.36899   0.50916
O5      0.63460   0.23725   0.49541
O6      0.76635   0.40038   0.49157
O7      0.08473   0.54087   0.30734
O8      0.08286   0.52632   0.67175
O9     -0.53435  -0.44954   0.32362
O10     -0.53833  -0.45268   0.68776
O11      0.45021  -0.08165   0.31128
O12      0.43762  -0.08338   0.67551
O13     -0.08544  -0.51887   0.30189
O14     -0.08234  -0.51481   0.66685
O15      0.52155   0.43696   0.32700
O16      0.52085   0.43611   0.69067
O17     -0.44471   0.08888   0.30856
O18     -0.45997   0.08720   0.67211
O19      0.49318   0.00367  -0.00789
O20      0.00295   0.51946  -0.01327
O21      0.49105   0.49154   0.00704
#
#_symmetry_space_group_name_H-M  P 6/M
#_symmetry_Int_Tables_number  175
#
#   Coordination Sequence :
#
# PCOD1500120 B2O3            R =  0.0051  175
#   3
#   2  6  6
#    3   6   9  15  20  30  42  44  54  84
#    3   5   9  14  20  26  36  46  56  74
#    3   5   8  15  21  24  31  49  64  67
#
#_framework_density    9.96
#
