data_PCOD1501151
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501151 R =  0.0040
Probable space group: I -4 2 M
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a          8.2324
_cell_length_b          8.2324
_cell_length_c          5.7787
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           391.64
_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      0.11524   0.10090   0.29751
B2      0.89603   0.89301   0.26275
B3      0.10157   0.90147   0.70707
B4      0.88191   0.11931   0.71223
B5      0.61317   0.61978   0.75539
B6      0.39442   0.41393   0.77824
B7      0.59857   0.38951   0.18239
B8      0.38072   0.60742   0.22595
B9      0.35450   0.00510   0.51726
B10     -0.34070   0.01049   0.46814
B11     -0.02146  -0.34173   0.52179
B12     -0.01585   0.34707   0.47679
B13      0.84346   0.52353  -0.00708
B14      0.15258   0.53366  -0.02694
B15      0.49236   0.15668  -0.02772
B16      0.49715   0.84091   0.00636
O1      0.27709   0.09758   0.35318
O2      0.03193   0.24523   0.30115
O3      0.04186  -0.03541   0.20948
O4      0.75849   0.98646   0.27987
O5      0.89394   0.73876   0.35251
O6      0.26487   0.93280   0.68883
O7      0.04642   0.74411   0.70108
O8      0.00115   1.01897   0.79585
O9      0.72866   0.06038   0.67214
O10      0.91564   0.28010   0.67125
O11      0.53385   0.48074   0.69017
O12      0.77376   0.61201   0.81782
O13      0.52592   0.75740   0.80470
O14      0.25540   0.50483   0.79021
O15      0.39157   0.25399   0.84315
O16      0.46936   0.47097   0.27672
O17      0.74625   0.46570   0.16700
O18      0.58733   0.22595   0.14105
O19      0.21874   0.59480   0.17296
O20      0.45973   0.75314   0.20142
O21      0.50625  -0.05533   0.46979
O22      0.03625  -0.49500   0.47770
O23      0.99994   0.46794  -0.02649
O24      0.44399  -0.00153  -0.00161
#
#_symmetry_space_group_name_H-M  I -4 2 M
#_symmetry_Int_Tables_number  121
#
#   Starting Wyckoff positions:
#
#    1     8i     0.0996   0.0996   0.3005
#    2     8g     0.3385   0.0000   0.5000
#
#   Coordination Sequence :
#
# PCOD1501151 B2O3            R =  0.0040  121
#   2
#   8  8
#    3   6   6  12  14  15  18  21  26   0
#    3   6   7   8  15  18  17  20  25   0
#
#_framework_density   40.85
#
