data_PCOD1500251
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500251 R =  0.0031
Probable space group: P 4 M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a          9.7604
_cell_length_b          9.7604
_cell_length_c         14.1072
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1343.93
_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      0.36378   0.01113   0.54429
B2      0.64421   0.00434   0.54485
B3     -0.00326   0.36782   0.54833
B4      0.00476   0.64769   0.53442
B5      0.21803   0.22495   0.61174
B6     -0.23253  -0.23280   0.59253
B7     -0.22833   0.23396   0.60866
B8      0.23789  -0.23019   0.58714
B9     -0.28240  -0.28225   0.78014
B10      0.26928   0.26606   0.79896
B11      0.26453  -0.27125   0.77637
B12     -0.27265   0.27114   0.79897
B13      0.13950   0.50112   0.84377
B14     -0.14113   0.50105   0.84862
B15      0.50137   0.13409   0.85457
B16      0.49306  -0.14502   0.84276
O1      0.50421   0.01530   0.54021
O2      0.29190   0.12932   0.56180
O3      0.29934  -0.11314   0.55412
O4      0.70312  -0.12313   0.55100
O5      0.72115   0.11782   0.56653
O6      0.00673   0.50724   0.53760
O7      0.11217   0.29262   0.56807
O8     -0.12958   0.31002   0.56340
O9     -0.11616   0.71498   0.55160
O10      0.12576   0.71914   0.53981
O11      0.23119   0.23089   0.70846
O12     -0.26499  -0.26722   0.68414
O13     -0.25290   0.25656   0.70317
O14      0.26027  -0.26996   0.67923
O15     -0.38908  -0.21682   0.82435
O16     -0.20569  -0.37735   0.82834
O17      0.21580   0.38319   0.83811
O18      0.38216   0.20543   0.83921
O19      0.36834  -0.20278   0.82173
O20      0.20011  -0.37510   0.82454
O21     -0.21537   0.38177   0.84397
O22     -0.37491   0.19903   0.84319
O23     -0.00074   0.49346   0.84805
O24      0.49921  -0.00635   0.85845
#
#_symmetry_space_group_name_H-M  P 4 M M
#_symmetry_Int_Tables_number   99
#
#   Coordination Sequence :
#
# PCOD1500251 B2O3            R =  0.0031   99
#   2
#   8  8
#    3   6  12  17  22  23  32  34  37   0
#    3   6  12  13  22  27  26  37  39   0
#
#_framework_density   11.91
#
