data_PCOD1500192
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500192 R =  0.0031
Probable space group: P 41 3 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   16
_cell_length_a         13.8137
_cell_length_b         13.8137
_cell_length_c         13.8137
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2635.90
_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      0.55589   0.06304   0.20840
B2      0.94370   0.94175   0.71126
B3      0.45108   0.55234   0.29868
B4      0.05144   0.45122   0.78889
B5      0.21052   0.55543   0.05088
B6      0.70670   0.94461   0.94932
B7      0.28016   0.45269   0.54666
B8      0.79706   0.05687   0.44647
B9      0.05812   0.20133   0.55747
B10      0.94949   0.70615   0.95231
B11      0.54577   0.28468   0.45439
B12      0.43889   0.80186   0.06622
B13      0.80375   0.80147   0.04609
B14      0.69688   0.19464   0.54525
B15      0.31277   0.69611   0.95614
B16      0.18277   0.31022   0.45038
B17      0.30629   0.46349   0.19673
B18      0.70157   0.96604   0.30012
B19      0.19387   0.55111   0.69433
B20      0.80137   0.04199   0.80613
B21      0.95991   0.30101   0.69805
B22      0.44867   0.19661   0.30567
B23      0.04789   0.80742   0.81283
B24      0.53714   0.70300   0.20678
B25      0.46101   0.45831   0.46891
B26      0.03684  -0.46723   0.96581
B27     -0.46607   0.96969   0.03788
B28      0.96839   0.03014  -0.46168
B29      0.22117   0.72147  -0.21225
B30     -0.72132  -0.70973  -0.71869
B31      0.71231  -0.21195   0.21739
B32     -0.21395   0.21526   0.71679
O1      0.49154   0.12534   0.25146
O2      0.62773   0.02052   0.26217
O3      0.53849   0.03134   0.11581
O4      1.00091   0.87415   0.75627
O5      0.87337   0.98880   0.76320
O6      0.96674   0.97322   0.61998
O7      0.38200   0.50832   0.24268
O8      0.49583   0.63461   0.26576
O9      0.47194   0.51657   0.38898
O10      0.11852   0.50102   0.73523
O11      0.00276   0.37447   0.74922
O12      0.03426   0.47784   0.88301
O13      0.25072   0.51378   0.13153
O14      0.25766   0.63051   0.00634
O15      0.11895   0.52992   0.02194
O16      0.74890   1.00267   0.88070
O17      0.75972   0.87292   0.99303
O18      0.61349   0.96231   0.97875
O19      0.22235   0.38547   0.50179
O20      0.24311   0.51148   0.61764
O21      0.37506   0.46201   0.51881
O22      0.73798   0.11687   0.49926
O23      0.75892   0.00397   0.37165
O24      0.88692   0.03298   0.48130
O25      0.11765   0.24971   0.49458
O26      0.01220   0.25133   0.62991
O27      0.02965   0.10848   0.53663
O28      0.99817   0.76019   0.88471
O29      0.87617   0.74723   1.00524
O30      0.97858   0.61317   0.97155
O31      0.61793   0.23973   0.50560
O32      0.49759   0.23577   0.38262
O33      0.51800   0.37720   0.47755
O34      0.48107   0.75343   0.14204
O35      0.47090   0.89288   0.04248
O36      0.37808   0.75280   0.00491
O37      0.77131   0.78068   0.13769
O38      0.72933   0.22124   0.63530
O39      0.28423   0.72270   0.86470
O40      0.21900   0.28711   0.36083
O41      0.27834   0.37248   0.22522
O42      0.71430   0.87217   0.27050
O43      0.21893   0.64045   0.72986
O44      0.78060   0.13328   0.77296
O45      0.86833   0.27081   0.72185
O46      0.35939   0.23205   0.28034
O47      0.14071   0.77989   0.79056
O48      0.63133   0.73059   0.22218
#
#_symmetry_space_group_name_H-M  P 41 3 2
#_symmetry_Int_Tables_number  213
#
#   Coordination Sequence :
#
# PCOD1500192 B2O3            R =  0.0031  213
#   2
#  24  8
#    3   6   9  13  20  30  44  59  71  83
#    3   6  10  15  21  30  48  63  69  87
#
#_framework_density   12.14
#
