data_PCOD1500465
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500465 R =  0.0033
Probable space group: P 4 3 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   16
_cell_length_a         13.2201
_cell_length_b         13.2201
_cell_length_c         13.2201
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2310.49
_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      0.33269   0.32821   0.32747
B2      0.67483   0.68457   0.32745
B3      0.67634   0.32502   0.67828
B4      0.32696   0.67375   0.67412
B5      0.32583   0.32536   0.67534
B6      0.67730   0.68005   0.68020
B7      0.31849   0.67693   0.32640
B8      0.67498   0.33659   0.32774
B9      0.50641   0.25004   0.24587
B10      0.49517  -0.24247   0.25398
B11      0.50036   0.24930  -0.24266
B12      0.49935  -0.25200  -0.23858
B13      0.24637   0.49929   0.24832
B14      0.24650   0.50049  -0.24709
B15     -0.24316   0.51096   0.25124
B16     -0.25031   0.50197  -0.24239
B17      0.25231   0.24475   0.49926
B18     -0.24703   0.25248   0.50051
B19      0.24889  -0.24024   0.50307
B20     -0.24606  -0.24213   0.50455
B21      0.50025   0.09980   0.10314
B22      0.50396  -0.10030   0.10369
B23      0.49707   0.09972  -0.09890
B24      0.50772  -0.09996  -0.09822
B25      0.10191   0.49627   0.09960
B26      0.09972   0.48914  -0.10113
B27     -0.09966   0.49532   0.10251
B28     -0.10158   0.49960  -0.09789
B29      0.10044   0.10380   0.49406
B30     -0.10045   0.10610   0.50003
B31      0.09863  -0.09757   0.50029
B32     -0.10147  -0.09506   0.51436
O1      0.41718   0.28635   0.28425
O2      0.28861   0.41203   0.28519
O3      0.29024   0.28394   0.41113
O4      0.71778   0.60255   0.28058
O5      0.58460   0.72241   0.29298
O6      0.71421   0.71896   0.41710
O7      0.71970   0.28382   0.59358
O8      0.59063   0.28237   0.71826
O9      0.71327   0.41354   0.71755
O10      0.28541   0.72295   0.59293
O11      0.27877   0.59121   0.71440
O12      0.40951   0.71402   0.72216
O13      0.28599   0.28089   0.59049
O14      0.41101   0.28558   0.71915
O15      0.28303   0.41171   0.71362
O16      0.72056   0.72352   0.59652
O17      0.58882   0.71828   0.71832
O18      0.71734   0.59291   0.71957
O19      0.27714   0.59132   0.28490
O20      0.40540   0.71698   0.28652
O21      0.27879   0.71670   0.41356
O22      0.59658   0.28825   0.28003
O23      0.71502   0.42320   0.28719
O24      0.71554   0.29625   0.41426
O25      0.50544   0.17468   0.17467
O26      0.49587  -0.17483   0.17528
O27      0.49952   0.17460  -0.17063
O28      0.49875  -0.17468  -0.16949
O29      0.17551   0.49470   0.17259
O30      0.17135   0.49808  -0.17561
O31     -0.17065   0.50732   0.17712
O32     -0.17506   0.49970  -0.17104
O33      0.17496   0.17579   0.49622
O34     -0.17392   0.17911   0.49385
O35      0.17193  -0.17077   0.50342
O36     -0.17525  -0.16660   0.50028
O37      0.50099  -0.00013   0.13137
O38      0.50100   0.12389   0.00204
O39      0.50615  -0.12422   0.00265
O40      0.50168  -0.00021  -0.12683
O41      0.12764   0.49187  -0.00097
O42      0.00152   0.49539   0.12626
O43     -0.00135   0.49334  -0.12476
O44     -0.12768   0.49972   0.00265
O45      0.00026   0.13143   0.49648
O46      0.12518   0.00283   0.49704
O47     -0.12617   0.00585   0.50966
O48     -0.00152  -0.12305   0.51099
#
#_symmetry_space_group_name_H-M  P 4 3 2
#_symmetry_Int_Tables_number  207
#
#   Coordination Sequence :
#
# PCOD1500465 B2O3            R =  0.0033  207
#   3
#   8 12 12
#    3   6  12  18  27  37  54  75  93 120
#    3   6  11  19  26  39  55  70  93 116
#    3   5   9  18  30  40  51  67  87 110
#
#_framework_density   13.85
#
