data_PCOD1501545
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501545 R =  0.0046
Probable space group: P 6/M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a         10.6939
_cell_length_b         10.6939
_cell_length_c          7.2204
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           715.09
_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      0.32805   0.66166   0.25063
B2      0.66438   0.33011   0.21801
B3      0.67638   0.34019   0.77129
B4      0.33308   0.66255   0.74680
B5      0.09503   0.64412  -0.17519
B6     -0.62878  -0.54212  -0.15958
B7      0.53396  -0.10026  -0.17669
B8     -0.08017  -0.62888  -0.17231
B9      0.63493   0.54630  -0.16447
B10     -0.53125   0.09437  -0.17509
B11     -0.08852  -0.63289   0.16084
B12      0.63028   0.54553   0.17448
B13     -0.54040   0.08508   0.16838
B14      0.08956   0.63879   0.15659
B15     -0.63316  -0.54353   0.18238
B16      0.53523  -0.10237   0.17296
O1      0.22983   0.70590   0.21700
O2      0.47297   0.76189   0.24819
O3      0.28678   0.51821   0.23715
O4      0.70089   0.47251   0.22144
O5      0.52222   0.22443   0.23266
O6      0.76889   0.29173   0.21268
O7      0.71431   0.48255   0.78705
O8      0.53344   0.23576   0.76830
O9      0.77917   0.29941   0.76688
O10      0.23835   0.71212   0.77446
O11      0.47727   0.76608   0.74267
O12      0.29430   0.52168   0.78124
O13      0.05924   0.68119  -0.00902
O14      0.00786   0.50691  -0.24160
O15     -0.65996  -0.60797   0.01101
O16     -0.49926  -0.50534  -0.24211
O17      0.59219  -0.07974  -0.00252
O18      0.51010   0.00344  -0.25321
O19     -0.04896  -0.66719  -0.00419
O20      0.65993   0.61297   0.00514
O21     -0.59925   0.05660  -0.00635
O22     -0.00660  -0.49447   0.22725
O23      0.50127   0.50770   0.25923
O24     -0.49978  -0.00590   0.24715
#
#_symmetry_space_group_name_H-M  P 6/M
#_symmetry_Int_Tables_number  175
#
#   Starting Wyckoff positions:
#
#    1     4h     0.3333   0.6667   0.2152
#    2    12l     0.1011   0.6436  -0.1819
#
#   Coordination Sequence :
#
# PCOD1501545 B2O3            R =  0.0046  175
#   2
#   4 12
#    3   6   7   9  12  12  18  24  21   0
#    3   5   7   8  10  14  16  20  26   0
#
#_framework_density   22.37
#
