data_PCOD1501105
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501105 R =  0.0011
Probable space group: P -4 2 C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    4
_cell_length_a          9.3929
_cell_length_b          9.3929
_cell_length_c          4.3607
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           384.73
_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      0.80381   0.10450   0.13040
B2      0.20398   0.88792   0.11617
B3      0.12970   0.22897   0.85580
B4      0.86968   0.77488   0.86230
B5      0.21353   0.12912   0.35637
B6      0.77679   0.86302   0.36246
B7      0.88685   0.20799   0.63099
B8      0.10934   0.79868   0.61629
O1      0.86598   0.20285   0.32007
O2      0.73045  -0.00846   0.25193
O3      0.80412   0.12558  -0.18049
O4      0.12846   0.79870   0.30471
O5      0.26896   1.00573   0.23769
O6      0.20429   0.86670  -0.19502
O7      0.21781   0.15248   0.66664
O8      0.00223   0.27945   0.74691
O9      0.15536   0.22933   1.16548
O10      0.77096   0.83601   0.67134
O11      0.99620   0.72758   0.74317
O12      0.84649   0.76986   1.17266
#
#_symmetry_space_group_name_H-M  P -4 2 C
#_symmetry_Int_Tables_number  112
#
#   Starting Wyckoff positions:
#
#    1     8n     0.7671   0.1226   0.0941
#
#   Coordination Sequence :
#
# PCOD1501105 B2O3            R =  0.0011  112
#   1
#   8
#    3   6   9   9   8   8   8   0   0   0
#
#_framework_density   20.79
#
