data_PCOD1500456
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500456 R =  0.0027
Probable space group: P 63/M M C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   16
_cell_length_a         18.4836
_cell_length_b         18.4836
_cell_length_c          8.9142
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2637.45
_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      0.33249   0.66649   0.24924
B2      0.66735   0.33402   0.74849
B3      0.24840   0.49534   0.24183
B4     -0.49622  -0.24829   0.25019
B5      0.24693  -0.24775   0.24723
B6     -0.24762  -0.49485  -0.25869
B7      0.49608   0.24904  -0.24916
B8     -0.24681   0.24845  -0.24994
B9      0.07586  -0.33948   0.24729
B10      0.34096   0.41697   0.25231
B11     -0.42058  -0.07754   0.24963
B12     -0.07580   0.34044  -0.25113
B13     -0.34005  -0.41609  -0.25680
B14      0.41499   0.07784  -0.25029
B15     -0.34034   0.07748  -0.25045
B16      0.41635   0.34033  -0.24639
B17     -0.07654  -0.41345  -0.25241
B18      0.33810  -0.07657   0.24965
B19     -0.41657  -0.33959   0.24415
B20      0.07770   0.41697   0.24934
B21     -0.42844  -0.00103  -0.00156
B22     -0.00526  -0.42882   0.00320
B23      0.42422   0.43089  -0.00498
B24      0.42122  -0.00530   0.50751
B25      0.00116   0.42763   0.50070
B26     -0.43052  -0.42260   0.50264
B27      0.42367  -0.00158  -0.00158
B28     -0.00234   0.42472   0.00313
B29     -0.43013  -0.42032  -0.01503
B30     -0.42714   0.00228   0.49981
B31     -0.00082  -0.42565   0.49882
B32      0.41993   0.43235   0.51481
O1      0.28925   0.58094   0.24311
O2      0.29025   0.70991   0.24712
O3      0.41811   0.70864   0.24760
O4      0.58173   0.29211   0.75279
O5      0.70938   0.29036   0.75075
O6      0.71116   0.41957   0.74299
O7      0.29295   0.45429   0.24286
O8      0.16281   0.45075   0.24522
O9     -0.45385  -0.16256   0.24790
O10     -0.45285  -0.29061   0.24837
O11      0.16133  -0.29084   0.24911
O12      0.28928  -0.16206   0.24545
O13     -0.29183  -0.45341  -0.25406
O14     -0.16197  -0.45029  -0.25497
O15      0.45349   0.16341  -0.25255
O16      0.45321   0.29181  -0.25142
O17     -0.16121   0.29208  -0.25336
O18     -0.28896   0.16273  -0.24798
O19      0.03553  -0.37059   0.11335
O20      0.03393  -0.37298   0.37890
O21      0.37842   0.40926   0.12496
O22      0.36991   0.40928   0.38976
O23     -0.40841  -0.03518   0.11689
O24     -0.41209  -0.03694   0.38314
O25     -0.03570   0.37188  -0.11715
O26     -0.03322   0.37208  -0.38303
O27     -0.37287  -0.40652  -0.12511
O28     -0.37064  -0.40628  -0.39102
O29      0.40724   0.03746  -0.11670
O30      0.40284   0.03505  -0.38271
O31     -0.37384   0.03539  -0.11879
O32     -0.37078   0.03738  -0.38499
O33      0.40859   0.37112  -0.11114
O34      0.40721   0.37436  -0.37702
O35     -0.03723  -0.40956  -0.11934
O36     -0.03446  -0.40375  -0.38464
O37      0.37069  -0.03735   0.38402
O38      0.37019  -0.03368   0.11801
O39     -0.40987  -0.37577   0.37414
O40     -0.40721  -0.36946   0.10866
O41      0.03883   0.41108   0.38349
O42      0.03482   0.40581   0.11776
O43     -0.50634  -0.00922  -0.00746
O44     -0.00890  -0.50469   0.01055
O45      0.49262   0.50910  -0.01984
O46      0.49561  -0.00488   0.51283
O47     -0.00765   0.49699   0.49645
O48     -0.50896  -0.49074   0.51832
#
#_symmetry_space_group_name_H-M  P 63/M M C
#_symmetry_Int_Tables_number  194
#
#   Coordination Sequence :
#
# PCOD1500456 B2O3            R =  0.0027  194
#   4
#   2  6 12 12
#    3   6  12  12  24  30  48  68  72  96
#    3   6  12  16  24  34  54  56  80  96
#    3   6  11  17  24  37  45  58  72 103
#    3   6  10  14  26  32  48  56  78  98
#
#_framework_density   12.13
#
