data_PCOD1500762
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500762 R =  0.0033
Probable space group: P 2/C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a         16.8062
_cell_length_b         17.0748
_cell_length_c          4.6910
_cell_angle_alpha     90.000
_cell_angle_beta      94.799
_cell_angle_gamma     90.000
_cell_volume          1341.44
_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     -0.00357   0.03767   0.28344
B2      0.00978   0.95903   0.78501
B3     -0.00684   0.19738   0.22596
B4     -0.00708  -0.19892  -0.28711
B5      0.13989  -0.25673  -0.36269
B6     -0.14371  -0.26910   0.83686
B7     -0.14523   0.25650   0.37307
B8      0.13541   0.26334   0.15284
B9     -0.20246   0.30770  -0.14335
B10      0.20465   0.30833   0.66934
B11      0.20230  -0.30727   0.15136
B12     -0.21319  -0.31020   0.31814
B13     -0.25119   0.45996  -0.21124
B14      0.25546   0.45827   0.68200
B15      0.24897  -0.46029   0.18050
B16     -0.26509  -0.45952   0.28415
O1     -0.00299   0.11731   0.24438
O2      0.01276   0.00815   0.55424
O3      0.00167  -0.01037   0.05128
O4     -0.00645   0.88121   0.73480
O5     -0.06699   0.23631   0.34730
O6      0.05758   0.23834   0.14266
O7      0.06118  -0.23702  -0.34920
O8     -0.06801  -0.24041  -0.18189
O9      0.18547  -0.27532  -0.11520
O10      0.16748  -0.27552  -0.62104
O11     -0.19130  -0.28477   0.59139
O12     -0.17209  -0.28208   1.09866
O13     -0.19080   0.28156   0.13377
O14     -0.17155   0.26669   0.63990
O15      0.17790   0.27533   0.41205
O16      0.16729   0.28739  -0.09233
O17     -0.23007   0.38240  -0.19597
O18      0.24445   0.37857   0.66902
O19      0.23380  -0.38136   0.17559
O20     -0.25334  -0.37998   0.28095
O21     -0.26769   0.49936   0.03177
O22     -0.24965   0.50020  -0.46395
O23      0.26091   0.50066   0.43605
O24      0.24367   0.49758   0.93048
#
#_symmetry_space_group_name_H-M  P 2/C
#_symmetry_Int_Tables_number   13
#
#   Coordination Sequence :
#
# PCOD1500762 B2O3            R =  0.0033   13
#   5
#   2  2  4  4  4
#    3   6  12  18  24  30  36  38   0   0
#    3   6  12  18  24  30  32  36   0   0
#    3   6  11  15  21  27  32  35   0   0
#    3   6  10  15  19  28  32  34   0   0
#    3   6   9  13  20  26  30  36   0   0
#
#_framework_density   11.93
#
