data_PCOD1501643
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501643 R =  0.0034
Probable space group: P 6 C C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         13.1256
_cell_length_b         13.1256
_cell_length_c          6.7467
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1006.61
_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      0.13970   0.37555   0.60865
B2      0.62426   0.76315   0.60087
B3      0.23346   0.85667   0.60671
B4      0.86684   0.64432   0.60341
B5      0.36930   0.23170   0.60254
B6      0.75412   0.14330   0.61641
B7      0.62522   0.86180   0.10735
B8      0.23281   0.37193   0.09591
B9      0.14296   0.76548   0.11581
B10      0.36313   0.13175   0.09883
B11      0.75656   0.62095   0.10109
B12      0.86635   0.23304   0.10732
B13     -0.05791   0.65932   0.95782
B14     -0.64809  -0.70066   0.93288
B15      0.70023   0.05329   0.94748
B16      0.05444  -0.64093   0.93971
B17      0.64259   0.70146   0.94310
B18     -0.69566  -0.06142   0.94277
B19     -0.65718   0.05352   1.44834
B20      0.69165   0.64120   1.43429
B21     -0.06179  -0.71342   1.46216
B22      0.65305  -0.05357   1.45160
B23     -0.71325  -0.65591   1.44295
B24      0.05513   0.69958   1.45002
O1      0.11198   0.41947   0.77182
O2      0.05419   0.31637   0.46845
O3      0.23724   0.36275   0.60811
O4      0.58541   0.69664   0.77000
O5      0.65017   0.71862   0.43671
O6      0.65469   0.87938   0.60608
O7      0.12047   0.76345   0.61014
O8      0.30461   0.88323   0.77025
O9      0.27016   0.93384   0.45057
O10      0.89332   0.60990   0.77856
O11      0.76313   0.64500   0.58581
O12      0.93781   0.66549   0.44132
O13      0.41261   0.30441   0.76414
O14      0.35009   0.11895   0.61205
O15      0.32301   0.26272   0.44692
O16      0.68745   0.10951   0.78613
O17      0.71987   0.06677   0.45945
O18      0.86776   0.23555   0.62436
O19      0.63537   0.76288   0.10174
O20      0.65234   0.93330  -0.05555
O21      0.59347   0.89282   0.28097
O22      0.11861   0.34855   0.09084
O23      0.27957   0.34691  -0.06627
O24      0.29413   0.40299   0.27097
O25      0.06069   0.73679  -0.03091
O26      0.11384   0.69722   0.28329
O27      0.24646   0.87073   0.10441
O28      0.34019   0.05625  -0.05665
O29      0.39889   0.11012   0.27724
O30      0.34135   0.22314   0.08136
O31      0.72434   0.66537  -0.05581
O32      0.68448   0.58092   0.26398
O33      0.87091   0.64581   0.11604
O34      0.77941   0.11758   0.09332
O35      0.93405   0.29050  -0.05515
O36      0.88878   0.29079   0.28557
#
#_symmetry_space_group_name_H-M  P 6 C C
#_symmetry_Int_Tables_number  184
#
#   Starting Wyckoff positions:
#
#    1    12d     0.1510   0.3881   0.6046
#    2    12d    -0.0536   0.6211   0.9420
#
#   Coordination Sequence :
#
# PCOD1501643 B2O3            R =  0.0034  184
#   1
#  24
#    3   6   9  12  15  17  17  16  15   0
#
#_framework_density   23.84
#
