data_PCOD1501591
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501591 R =  0.0049
Probable space group: P 62 2 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a         10.8705
_cell_length_b         10.8705
_cell_length_c          4.1357
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           423.23
_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      0.12155   0.73988   0.10372
B2      0.27637   0.39385   0.73569
B3      0.63953   0.88469   0.35098
B4      0.88237   0.26895   0.08714
B5      0.72308   0.58874   0.74196
B6      0.37556   0.11963   0.37782
B7      0.76134   0.13983   0.58033
B8      0.40080   0.25369   0.88597
B9      0.85712   0.60493   0.23207
B10      0.22751   0.86634   0.60727
B11      0.62521   0.75112   0.85329
B12      0.14362   0.38469   0.22107
O1      0.11447   0.77728   0.41726
O2      0.00659   0.62493  -0.03258
O3      0.23716   0.82693  -0.08321
O4      0.38342   0.36676   0.81146
O5      0.19355   0.33654   0.46637
O6      0.23342   0.45506   0.96711
O7      0.69211   0.85386   0.62151
O8      0.63796   1.00972   0.33099
O9      0.57089   0.78139   0.12158
O10      0.79213   0.24005   0.34414
O11      1.00642   0.39696   0.07514
O12      0.84994   0.17311  -0.15819
O13      0.80807   0.65377   0.47883
O14      0.62220   0.62398   0.82659
O15      0.76797   0.53164   0.97996
O16      0.34227   0.13636   0.68873
O17      0.30864  -0.01178   0.23545
O18      0.44476   0.23938   0.18831
#
#_symmetry_space_group_name_H-M  P 62 2 2
#_symmetry_Int_Tables_number  180
#
#   Starting Wyckoff positions:
#
#    1    12k     0.1386   0.7473   0.0973
#
#   Coordination Sequence :
#
# PCOD1501591 B2O3            R =  0.0049  180
#   1
#  12
#    3   6   9  12  15  15  13   0   0   0
#
#_framework_density   28.35
#
