data_PCOD1502282
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502282 R =  0.0057
Probable space group: P 4 M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a          9.2655
_cell_length_b          9.2655
_cell_length_c          9.0490
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           776.85
_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      0.22790   0.22045   0.07264
B2      0.79609   0.78059   0.06755
B3      0.78208   0.22075   0.05754
B4      0.19361   0.80532   0.05592
B5      0.30542   0.01156   0.19806
B6     -0.29874   0.00141   0.20627
B7     -0.00731   0.30457   0.21254
B8      0.00173  -0.32566   0.21013
B9     -0.12529  -0.12887  -0.17570
B10      0.14013   0.13455  -0.17247
B11      0.14187  -0.13265  -0.20226
B12     -0.12866   0.14665  -0.18406
B13      0.19161  -0.00369   0.44092
B14     -0.18681   0.00019   0.44935
B15      0.00603   0.19586   0.45495
B16     -0.00204  -0.19914   0.44890
O1      0.33607   0.14825   0.14677
O2      0.09608   0.22425   0.14172
O3      0.22791   0.21154  -0.07926
O4      0.70167   0.86685   0.14346
O5      0.87043   0.67422   0.14012
O6      0.79665   0.78275  -0.08418
O7      0.68998   0.12215   0.11953
O8      0.85959   0.31237   0.14621
O9      0.78919   0.23252  -0.09342
O10      0.20012   0.93906   0.12056
O11      0.12561   0.69583   0.13054
O12      0.21417   0.79261  -0.09380
O13      0.30898  -0.01134   0.34851
O14     -0.30375   0.01349   0.35703
O15     -0.00074   0.31432   0.36412
O16      0.00489  -0.32045   0.36183
O17      0.00324  -0.17431  -0.23478
O18     -0.17305   0.00752  -0.20787
O19      0.18525   0.00608  -0.23163
O20      0.00951   0.18930  -0.21624
O21      0.13624   0.12912   0.47700
O22      0.12289  -0.12776   0.48366
O23     -0.11719   0.12346   0.49420
O24     -0.13239  -0.13467   0.47681
#
#_symmetry_space_group_name_H-M  P 4 M M
#_symmetry_Int_Tables_number   99
#
#   Starting Wyckoff positions:
#
#    1     4d     0.2039   0.2039   0.1246
#    2     4e     0.3258   0.0000   0.1500
#    3     4d    -0.1243  -0.1243  -0.1835
#    4     4e     0.1742   0.0000   0.4228
#
#   Coordination Sequence :
#
# PCOD1502282 B2O3            R =  0.0057   99
#   2
#   8  8
#    3   6   5   1   0   0   0   0   0   0
#    3   5   5   2   0   0   0   0   0   0
#
#_framework_density   20.60
#
