data_PCOD1500248
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500248 R =  0.0044
Probable space group: I 41 2 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         17.4568
_cell_length_b         17.4568
_cell_length_c          6.4807
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1974.95
_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      0.07510   0.07855  -0.00153
B2      0.42531   0.42445   0.50552
B3      0.91879   0.57046   0.25895
B4      0.57761   0.92739   0.74937
B5      0.57518   0.57983   0.50821
B6      0.92185   0.92486  -0.00113
B7      0.43049   0.08490   0.74975
B8      0.07875   0.42601   0.26191
B9      0.18778   0.18799  -0.00101
B10      0.31540   0.31288   0.49294
B11     -0.18600   0.68732   0.26449
B12      0.68611  -0.18539  -0.23637
B13      0.68752   0.68935   0.51257
B14     -0.18605  -0.18911   0.00568
B15      0.31145   0.18678  -0.25966
B16      0.18656   0.31237   0.25532
B17      0.00086   0.00085   0.28691
B18      0.00286   0.50243   0.54962
B19      0.50026   0.00195  -0.53971
B20      0.49874   0.50438   0.21781
B21      0.50117   0.49990   0.79617
B22      0.50747   0.00998   0.03930
B23     -0.00678   0.49244  -0.02893
B24     -0.00423   0.00289  -0.29018
O1      0.13058   0.13407  -0.00606
O2      0.04878   0.04994   0.18290
O3      0.04441   0.04970  -0.18093
O4      0.36719   0.37171   0.50413
O5      0.45128   0.45567   0.32411
O6      0.45264   0.45240   0.68929
O7      0.86772   0.63008   0.25998
O8      0.95253   0.54701   0.43974
O9      0.94500   0.54104   0.07541
O10      0.63553   0.87448   0.74991
O11      0.54871   0.95399   0.56589
O12      0.55289   0.96015   0.93009
O13      0.63310   0.63276   0.51082
O14      0.54685   0.55218   0.32509
O15      0.54822   0.54890   0.68914
O16      0.86955   0.86633   0.00376
O17      0.95280   0.95339   0.17808
O18      0.94785   0.95398  -0.18540
O19      0.36829   0.13278   0.74929
O20      0.45611   0.05326   0.56836
O21      0.45932   0.05814   0.93325
O22      0.12915   0.36592   0.26077
O23      0.05218   0.45481   0.44545
O24      0.04574   0.45045   0.08106
O25      0.24932   0.18115  -0.13109
O26      0.18095   0.25087   0.12459
O27      0.25028   0.32117   0.37668
O28      0.32160   0.25194   0.62538
O29     -0.24791   0.68192   0.39380
O30     -0.17912   0.74882   0.13409
O31      0.74869  -0.17976  -0.10951
O32      0.67833  -0.24744  -0.36427
O33     -0.00149   0.00176   0.49836
O34     -0.00237   0.49700   0.76018
O35      0.50007   0.00250  -0.75108
O36      0.49575   0.50629   0.00648
#
#_symmetry_space_group_name_H-M  I 41 2 2
#_symmetry_Int_Tables_number   98
#
#   Coordination Sequence :
#
# PCOD1500248 B2O3            R =  0.0044   98
#   3
#   8  8  8
#    3   5   9  16  24  32  44  54  75 109
#    3   6  11  19  22  30  48  69  89 104
#    3   5   8  15  25  36  39  49  72 105
#
#_framework_density   12.15
#
