data_PCOD1501199
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501199 R =  0.0041
Probable space group: P 4/M B M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         11.5726
_cell_length_b         11.5726
_cell_length_c          6.4773
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           867.47
_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      0.32832   0.01967   0.00537
B2      0.67775   0.97596  -0.00207
B3      0.98914   0.32765   0.00552
B4      0.02423   0.68498  -0.00862
B5      0.18233   0.52676  -0.00951
B6      0.83768   0.48360  -0.00386
B7      0.51608   0.82103   0.00458
B8      0.46971   0.19389   0.00156
B9      0.24949  -0.10237  -0.29703
B10     -0.26304   0.08876  -0.31033
B11      0.09573   0.25257  -0.30084
B12     -0.09958  -0.25801  -0.30898
B13      0.24310   0.40870   0.30880
B14      0.75679   0.58754   0.30376
B15      0.40201   0.74782   0.31101
B16      0.60221   0.25673   0.30646
B17     -0.25275   0.10015   0.30531
B18      0.26034  -0.09227   0.31732
B19     -0.09982  -0.25871   0.30165
B20      0.09308   0.25519   0.31808
B21      0.75245   0.58941  -0.30500
B22      0.24812   0.40732  -0.30982
B23      0.58301   0.24125  -0.31114
B24      0.39605   0.74432  -0.30154
O1      0.42488   0.08565  -0.02782
O2      0.26096  -0.01435  -0.15733
O3      0.28933   0.00319   0.20309
O4      0.57112   0.92562   0.01697
O5      0.72580   0.99065  -0.19358
O6      0.73707   1.00936   0.17122
O7      0.94504   0.43570  -0.03031
O8      1.00914   0.25417  -0.15672
O9      0.99817   0.28691   0.20377
O10      0.08322   0.58584  -0.05669
O11     -0.01428   0.75559  -0.16421
O12     -0.00356   0.70873   0.19240
O13      0.20777   0.50067   0.19158
O14      0.25602   0.49278  -0.16367
O15      0.79237   0.49369   0.19088
O16      0.76742   0.49828  -0.17254
O17      0.49499   0.75938   0.18165
O18      0.49037   0.77404  -0.18434
O19      0.50626   0.22669   0.19395
O20      0.49780   0.25969  -0.16754
O21      0.29001  -0.21055  -0.25071
O22      0.21029  -0.07880  -0.49232
O23     -0.31652   0.18861  -0.24920
O24     -0.21056   0.08190  -0.49952
O25      0.20068   0.30249  -0.25927
O26      0.07666   0.20542  -0.49211
O27     -0.08577  -0.21390  -0.50370
O28     -0.20430  -0.30396  -0.25363
O29      0.19898   0.30099   0.26889
O30      0.29381   0.42644   0.49776
O31      0.71359   0.56954   0.49813
O32      0.79475   0.69558   0.24847
O33      0.29969   0.80062   0.26038
O34      0.41428   0.70084   0.50409
O35      0.70649   0.20779   0.25465
O36      0.58381   0.29774   0.50259
#
#_symmetry_space_group_name_H-M  P 4/M B M
#_symmetry_Int_Tables_number  127
#
#   Starting Wyckoff positions:
#
#    1     8i     0.3242   0.0134   0.0000
#    2    16l     0.2511  -0.0870  -0.2931
#
#   Coordination Sequence :
#
# PCOD1501199 B2O3            R =  0.0041  127
#   2
#   8 16
#    3   6   9   9   8   8   8   8   8   0
#    3   5   8  10   9   8   8   8   8   0
#
#_framework_density   27.67
#
