data_PCOD1502207
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502207 R =  0.0052
Probable space group: P 41 2 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a         10.4158
_cell_length_b         10.4158
_cell_length_c          6.0039
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           651.36
_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      0.70672   0.26172   0.92070
B2      0.27948   0.74804   0.40929
B3      0.74100   0.70833   0.16359
B4      0.23115   0.28407   0.66534
B5      0.26931   0.24565   0.08402
B6      0.70716   0.74998   0.58635
B7      0.24325   0.71681  -0.17055
B8      0.74460   0.28526   0.34193
B9      0.59910   0.16749   0.60042
B10     -0.61029  -0.16096   1.08925
B11     -0.15495   0.61558   0.84274
B12      0.13887  -0.61608   0.33788
B13     -0.61675   0.17184  -0.58680
B14      0.60196  -0.15837  -0.09447
B15      0.16496   0.59717  -0.84984
B16     -0.16809  -0.59661  -0.34019
O1      0.60113   0.21103   0.81590
O2      0.69130   0.30368   1.13554
O3      0.81160   0.30187   0.80065
O4      0.29519   0.70149   0.62110
O5      0.17962   0.70405   0.28159
O6      0.38091   0.81079   0.31147
O7      0.69782   0.69710   0.37800
O8      0.70523   0.81201   0.03732
O9      0.80685   0.61025   0.06199
O10      0.17723   0.38721   0.55632
O11      0.27923   0.29917   0.87597
O12      0.27397   0.18238   0.53992
O13      0.16477   0.27653   0.21307
O14      0.37644   0.19876   0.18968
O15      0.81079   0.72051   0.71808
O16      0.60273   0.80662   0.68518
O17      0.18314   0.61321  -0.07467
O18      0.28413   0.81769  -0.04217
O19      0.70641   0.18337   0.47051
O20      0.80604   0.38828   0.43712
O21      0.49057   0.11757   0.50569
O22     -0.50401  -0.10274   1.00011
O23     -0.10501   0.51006   0.73726
O24      0.09906  -0.50628   0.23252
#
#_symmetry_space_group_name_H-M  P 41 2 2
#_symmetry_Int_Tables_number   91
#
#   Starting Wyckoff positions:
#
#    1     8d     0.6903   0.2877   0.9153
#    2     8d     0.5980   0.1479   0.5980
#
#   Coordination Sequence :
#
# PCOD1502207 B2O3            R =  0.0052   91
#   2
#   8  8
#    3   5   8  11  13  16  13   0   0   0
#    3   5   8  11  13  16  14   0   0   0
#
#_framework_density   24.56
#
