data_PCOD1500407
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500407 R =  0.0045
Probable space group: P 64 2 2
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         21.1379
_cell_length_b         21.1379
_cell_length_c          4.7208
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1826.70
_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      0.13631   0.33582   0.75548
B2      0.65884   0.79731   0.07509
B3      0.20308   0.86412   0.39973
B4      0.86069   0.65839   0.74795
B5      0.34195   0.20373   0.07679
B6      0.80198   0.13535   0.43347
B7      0.34070   0.13912   0.57178
B8      0.79890   0.66225   0.24504
B9      0.86177   0.19908  -0.07277
B10      0.65893   0.85973   0.56720
B11      0.20242   0.34077   0.25081
B12      0.13835   0.80221  -0.10732
B13      0.23586   0.00106   0.49547
B14     -0.00090   0.22950  -0.16164
B15     -0.23410  -0.23241   0.16930
B16     -0.22874  -0.00361   0.50759
B17     -0.00118  -0.23648  -0.19773
B18      0.24020   0.23925   0.16571
B19      0.10475  -0.00258   0.48360
B20      0.00988   0.10631  -0.18060
B21     -0.10233  -0.10499   0.16113
B22     -0.09947  -0.00156   0.51158
B23      0.00219  -0.10546  -0.17201
B24      0.10975   0.11069   0.19014
O1      0.17344   0.34382   0.50736
O2      0.17372   0.35222   1.00771
O3      0.06160   0.29234   0.76149
O4      0.64115   0.82034   0.31954
O5      0.65303   0.82469  -0.18101
O6      0.70235   0.76629   0.09758
O7      0.17043   0.82947   0.15078
O8      0.23617   0.93902   0.41251
O9      0.17960   0.82609   0.65002
O10      0.82511   0.65325   0.49872
O11      0.82358   0.64758   0.99851
O12      0.93572   0.69849   0.75392
O13      0.35534   0.17788   0.32324
O14      0.30395   0.24080   0.09438
O15      0.34471   0.17339  -0.17662
O16      0.82866   0.17291   0.18455
O17      0.77445   0.06114   0.44065
O18      0.82056   0.17309   0.68482
O19      0.29976   0.06414   0.55712
O20      0.76623   0.70439   0.23276
O21      0.93626   0.23019  -0.09485
O22      0.70534   0.93405   0.55086
O23      0.23816   0.30161   0.22812
O24      0.06350   0.76650  -0.13224
O25      0.17085   0.00062   0.51260
O26      0.00028   0.16535  -0.14280
O27     -0.16904  -0.16778   0.15435
O28     -0.16521  -0.00471   0.55282
O29     -0.00480  -0.17351  -0.18344
O30      0.17674   0.17312   0.17849
O31      0.10114   0.05374   0.35629
O32      0.04535  -0.05392   0.63203
O33      0.05875   0.09854  -0.01421
O34     -0.03842   0.04910  -0.34625
O35     -0.09370  -0.04641   0.31651
O36     -0.04849  -0.09642  -0.02323
#
#_symmetry_space_group_name_H-M  P 64 2 2
#_symmetry_Int_Tables_number  181
#
#   Coordination Sequence :
#
# PCOD1500407 B2O3            R =  0.0045  181
#   3
#  12  6  6
#    3   6  11  16  21  27  28   0   0   0
#    3   6  10  16  24  25  23   0   0   0
#    3   6  10  16  24  25  21   0   0   0
#
#_framework_density   13.14
#
