data_PCOD1500259
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500259 R =  0.0035
Probable space group: P 42 M C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    4
_cell_length_a         16.3197
_cell_length_b         16.3197
_cell_length_c          4.7285
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1259.35
_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      0.08387   0.86209   0.96830
B2      0.91907   0.13811   0.98370
B3      0.13891   0.08409   0.49177
B4      0.85949   0.91262   0.47234
B5      0.08364   0.14408   0.98926
B6      0.91777   0.85712   0.97289
B7      0.14130   0.91873   0.47068
B8      0.86259   0.07859   0.48379
O1      0.12010   0.87657   0.71100
O2      0.00131   0.84643   0.97919
O3      0.12404   0.88538   1.21056
O4      0.88043   0.11497   0.73838
O5      1.00077   0.15809   0.97542
O6      0.88376   0.11823   1.23845
O7      0.12368   0.12219   0.74514
O8      0.15513   0.00157   0.48885
O9      0.11759   0.12245   0.24432
O10      0.88007   0.87366   0.71961
O11      0.84719   0.99592   0.47555
O12      0.87715   0.87508   0.21969
#
#_symmetry_space_group_name_H-M  P 42 M C
#_symmetry_Int_Tables_number  105
#
#   Coordination Sequence :
#
# PCOD1500259 B2O3            R =  0.0035  105
#   1
#   8
#    3   6   9   9   8   8   8   0   0   0
#
#_framework_density    6.35
