data_PCOD1501654
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501654 R =  0.0041
Probable space group: P -6 M 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    9
_cell_length_a         10.3650
_cell_length_b         10.3650
_cell_length_c          5.5068
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           512.35
_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      0.87635   0.12477   0.29030
B2      0.85802   0.71304   0.28155
B3     -0.74566   0.12643   0.26262
B4      0.86280   0.11852   0.73583
B5      0.87613   0.73572   0.73878
B6     -0.75132   0.11835   0.72212
B7      0.58434  -0.05734   0.71617
B8      0.05034   0.64375   0.72471
B9     -0.64021  -0.60664   0.73183
B10      0.59877  -0.05156  -0.73706
B11      0.05008   0.64104  -0.72155
B12     -0.65248  -0.60196  -0.72059
B13      0.04470  -0.60766   0.73354
B14     -0.64842  -0.05020   0.71918
B15      0.60122   0.63277   0.74219
B16      0.06050  -0.60132  -0.70487
B17     -0.62429  -0.02738  -0.73880
B18      0.58994   0.63633  -0.71063
O1      0.90887   0.09306   0.51648
O2      0.74328   0.02680   0.18247
O3      0.96268   0.26402   0.19159
O4      0.90184   0.78344   0.50216
O5      0.72643   0.68781   0.18110
O6      0.94381   0.66409   0.17021
O7     -0.80715   0.08956   0.49041
O8     -0.68655   0.04819   0.15444
O9     -0.71275   0.26182   0.16717
O10      0.72296   0.01938   0.82001
O11      0.93938   0.25939   0.83171
O12      0.74045   0.69320   0.84315
O13      0.96968   0.69507   0.84803
O14     -0.71329   0.02207   0.82798
O15     -0.70665   0.25319   0.83063
O16      0.46709  -0.05618   0.82942
O17      0.56945  -0.11662   0.48834
O18      0.05477   0.52246   0.81244
O19      0.10712   0.70297   0.50126
O20     -0.69184  -0.58937   0.51224
O21     -0.51677  -0.49225   0.83994
O22      0.49074  -0.03379  -0.85011
O23      0.06843   0.52525  -0.79741
O24     -0.53245  -0.47902  -0.81971
O25      0.11600  -0.60325   0.52094
O26     -0.67906  -0.09471   0.48144
O27      0.58273   0.68149   0.52046
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Starting Wyckoff positions:
#
#    1     6n     0.8738   0.1262   0.2934
#    2    12o     0.6116  -0.0463   0.7161
#
#   Coordination Sequence :
#
# PCOD1501654 B2O3            R =  0.0041  187
#   1
#  18
#    3   4   4   4   2   0   0   0   0   0
#
#_framework_density   35.13
#
