data_PCOD1502208
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502208 R =  0.0050
Probable space group: P 41 2 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    4
_cell_length_a          9.4692
_cell_length_b          9.4692
_cell_length_c          4.2241
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           378.76
_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      0.10820   0.23569   0.09580
B2      0.88603   0.76759   0.59342
B3      0.75204   0.10628   0.37482
B4      0.22262   0.88801   0.84714
B5      0.86382   0.19939   0.89697
B6      0.12861   0.79735   0.35472
B7      0.19773   0.12862   0.60803
B8      0.79460   0.87071   0.10712
O1      0.15458   0.13191   0.29758
O2      0.16558   0.24207  -0.20286
O3     -0.01875   0.30123   0.15142
O4      0.82896   0.75740   0.29516
O5      1.01044   0.70013   0.66184
O6      0.83455   0.86860   0.79482
O7      0.84377   0.12404   0.62323
O8      0.68280  -0.01990   0.33940
O9      0.75906   0.19740   0.12228
O10      0.23628   0.85395   0.53247
O11      0.26073   1.02040   0.94737
O12      0.13384   0.80788   1.03082
#
#_symmetry_space_group_name_H-M  P 41 2 2
#_symmetry_Int_Tables_number   91
#
#   Starting Wyckoff positions:
#
#    1     8d     0.1128   0.2201   0.1371
#
#   Coordination Sequence :
#
# PCOD1502208 B2O3            R =  0.0050   91
#   1
#   8
#    3   6   9  10   9   8   8   0   0   0
#
#_framework_density   21.12
#
