data_PCOD1501650
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501650 R =  0.0042
Probable space group: P 63 C M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   14
_cell_length_a         12.4023
_cell_length_b         12.4023
_cell_length_c          9.1703
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1221.56
_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      0.32760   0.66965   0.07767
B2      0.66387   0.33053   0.57007
B3      0.33224   0.66946   0.55989
B4      0.65646   0.32841   0.07895
B5      0.48481   0.82272  -0.09226
B6     -0.82690  -0.33274  -0.08757
B7      0.33168  -0.48657  -0.08036
B8     -0.49017  -0.82412   0.40498
B9      0.82245   0.33185   0.40803
B10     -0.33688   0.48426   0.40620
B11     -0.82748  -0.49103   0.41070
B12      0.33392   0.82063   0.38364
B13      0.48457  -0.33570   0.39633
B14      0.81924   0.48819  -0.08275
B15     -0.34125  -0.82398  -0.08760
B16     -0.49366   0.33396  -0.08339
B17     -0.11574   0.55091   0.33929
B18     -0.55684  -0.67226   0.33777
B19      0.66919   0.11469   0.34395
B20      0.11298  -0.55366   0.85234
B21      0.55308   0.67190   0.85218
B22     -0.67190  -0.11574   0.83413
B23     -0.55777   0.11523   0.84018
B24      0.66862   0.55496   0.85018
B25     -0.12006  -0.66945   0.84870
B26      0.55213  -0.11557   0.31683
B27     -0.67140  -0.55476   0.33482
B28      0.11403   0.66615   0.32768
O1      0.43414   0.77890   0.04291
O2      0.33178   0.56221   0.05421
O3      0.21621   0.66505   0.04972
O4      0.77556   0.33619   0.54217
O5      0.65801   0.43672   0.54292
O6      0.55683   0.21978   0.54160
O7      0.34027   0.78049   0.52129
O8      0.43628   0.65960   0.53239
O9      0.21849   0.56308   0.54401
O10      0.76787   0.43399   0.04891
O11      0.55056   0.33518   0.05425
O12      0.64907   0.21614   0.04881
O13      0.56490   0.78798  -0.15026
O14      0.43291   0.87452  -0.17988
O15     -0.78688  -0.22056  -0.15589
O16     -0.87519  -0.43898  -0.17044
O17      0.21844  -0.56352  -0.14434
O18      0.43748  -0.43114  -0.16423
O19     -0.56726  -0.78760   0.34217
O20     -0.43253  -0.87163   0.32007
O21      0.78584   0.21782   0.34652
O22      0.87514   0.43672   0.32240
O23     -0.22211   0.55858   0.34431
O24     -0.44167   0.43169   0.32072
O25     -0.78635  -0.56593   0.35149
O26     -0.87763  -0.43979   0.31977
O27      0.21962   0.78084   0.32123
O28      0.43890   0.87709   0.29868
O29      0.55924  -0.22161   0.33350
O30      0.43092  -0.44007   0.30996
O31      0.78483   0.56742  -0.14441
O32      0.86853   0.43398  -0.17054
O33     -0.22490  -0.78478  -0.14383
O34     -0.44291  -0.87359  -0.17848
O35     -0.56724   0.22051  -0.14893
O36     -0.43408   0.43925  -0.16745
O37     -0.00088   0.65662   0.33618
O38     -0.66022  -0.65932   0.33480
O39      0.65612  -0.00188   0.34049
O40     -0.00380  -0.65688   0.85599
O41      0.65668   0.65904   0.85070
O42     -0.66184  -0.00057   0.84055
#
#_symmetry_space_group_name_H-M  P 63 C M
#_symmetry_Int_Tables_number  185
#
#   Starting Wyckoff positions:
#
#    1     4b     0.3333   0.6667   0.0789
#    2    12d     0.5091   0.8493  -0.0835
#    3    12d    -0.1180   0.5633   0.3434
#
#   Coordination Sequence :
#
# PCOD1501650 B2O3            R =  0.0042  185
#   3
#   4 12 12
#    3   3   3   6   9   9  12  18  18   0
#    3   4   5   7   8  11  15  16  21   0
#    3   5   6   7  10  12  14  20  22   0
#
#_framework_density   22.92
#
