data_PCOD1502236
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502236 R =  0.0060
Probable space group: P 43 21 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   16
_cell_length_a         11.6544
_cell_length_b         11.6544
_cell_length_c          9.2099
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1250.93
_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      0.27353   0.92261   0.69001
B2      0.72271   0.06775   0.19028
B3      0.57218   0.77192   0.43740
B4      0.43793   0.22793   0.93839
B5      0.23768   0.42901   0.05761
B6      0.77808   0.57915   0.57280
B7      0.93267   0.26108   0.31520
B8      0.06603   0.72502   0.81547
B9      0.23706   1.06093   0.50189
B10     -0.21106  -1.08547   1.02662
B11     -0.56887   0.73298   0.24399
B12      1.58138   0.28260   0.75566
B13      0.27974   1.58294  -0.76975
B14      0.73603  -0.57179  -0.24817
B15      1.07699   0.20875  -0.49873
B16     -1.07985  -0.23587   0.00657
B17      0.37082   0.29414   0.18226
B18     -0.36955  -0.29784   0.68785
B19      0.21262   0.85718  -0.06904
B20      0.78609   0.13737   0.43234
B21      0.12736   0.78548  -0.42608
B22      0.86502   0.19951   0.06420
B23      0.29417   0.35292  -0.18756
B24     -0.29440  -0.36685   0.32306
B25     -0.59271   0.44446   0.36459
B26      0.59101  -0.44355   0.87629
B27      0.06824  -0.09876   0.12012
B28      0.93388   1.08462   0.62407
B29      1.09848   0.92635  -0.61528
B30     -0.09100   0.05657  -0.11392
B31      0.43411  -0.59369  -0.37428
B32     -0.43812   0.58930   0.13342
O1      0.28895   1.02935   0.62994
O2      0.28858   0.90792   0.83670
O3      0.23103   0.83439   0.60807
O4      0.71600   0.07852   0.33848
O5      0.75993   0.15831   0.10717
O6      0.71610  -0.03921   0.12843
O7      0.46671   0.78204   0.37196
O8      0.57708   0.76917   0.58602
O9      0.66353   0.74079   0.35215
O10      0.54696   0.23108   0.88214
O11      0.42254   0.22076   1.08581
O12      0.34659   0.25154   0.84909
O13      0.26584   0.34084   0.14982
O14      0.22551   0.40669  -0.08787
O15      0.23156   0.54058   0.10507
O16      0.74081   0.66753   0.65853
O17      0.77750   0.58538   0.42417
O18      0.79495   0.47372   0.63621
O19      0.83246   0.24005   0.38900
O20      0.93642   0.24518   0.16762
O21      1.03352   0.27413   0.39041
O22      0.16090   0.75539   0.89488
O23      0.07715   0.70943   0.66826
O24     -0.04261   0.72747   0.87280
O25      0.20441   0.97351   0.41126
O26      0.18656   1.16683   0.49264
O27     -0.11476  -1.02330   0.99141
O28     -0.19181  -1.20219   1.02589
O29     -0.48657   0.69619   0.14833
O30     -0.67898   0.69297   0.23444
O31      1.69273   0.31925   0.74080
O32      1.50104   0.31152   0.65351
O33      0.30858   1.50384  -0.66582
O34      0.69447  -0.49757  -0.14554
O35      1.00491   0.17794  -0.38781
O36     -0.99601  -0.19595   0.09817
O37      0.43423   0.34665   0.28891
O38     -0.42949  -0.34312   0.80256
O39      0.16837   0.91914   0.04480
O40      0.83207   0.08131   0.54950
O41      0.06637   0.82955  -0.54089
O42      0.90640   0.16934  -0.07027
O43      0.32823   0.41203  -0.30907
O44     -0.34234  -0.43303   0.21559
O45     -0.54470   0.46414   0.49872
O46      0.53915  -0.46789   1.00657
O47      0.05125  -0.04675   0.25231
O48      0.94281   1.02250   0.75035
#
#_symmetry_space_group_name_H-M  P 43 21 2
#_symmetry_Int_Tables_number   96
#
#   Starting Wyckoff positions:
#
#    1     8b     0.2751   0.9220   0.6891
#    2     8b     0.2210   1.0787   0.4824
#    3     8b     0.3684   0.2957   0.1896
#    4     8b    -0.5868   0.4338   0.3525
#
#   Coordination Sequence :
#
# PCOD1502236 B2O3            R =  0.0060   96
#   4
#   8  8  8  8
#    3   4   5   8  10   8   6   6   8   0
#    3   5   7   9   7   7   6   7   6   0
#    3   4   5   8  10   8   6   7   7   0
#    3   5   7   9   6   7   8   7   6   0
#
#_framework_density   25.58
#
