data_PCOD1501001
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501001 R =  0.0054
Probable space group: P 21/M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a          8.0826
_cell_length_b          6.4351
_cell_length_c          6.2850
_cell_angle_alpha     90.000
_cell_angle_beta      91.462
_cell_angle_gamma     90.000
_cell_volume           326.79
_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      0.37869   0.24755   0.54638
B2      0.59920   0.74823   0.44262
B3      0.23858   0.25769   0.20628
B4     -0.23709  -0.25430  -0.22144
B5     -0.00599  -0.01765  -0.29260
B6      0.00805   0.48845   0.30953
B7      0.01580   0.01581   0.30210
B8      0.00304   0.51276  -0.27969
B9     -0.28509   0.05593   0.22674
B10      0.29955   0.54994  -0.20243
B11      0.29404  -0.06068  -0.21451
B12     -0.29402   0.44909   0.23645
O1      0.38161   0.26840   0.32930
O2      0.39089   0.41797   0.67605
O3      0.37004   0.05198   0.63112
O4      0.58589   0.57311   0.31935
O5      0.61118   0.93850   0.34674
O6      0.61847   0.73228   0.65946
O7      0.14344   0.43453   0.19401
O8      0.15603   0.07107   0.19725
O9     -0.15681  -0.06600  -0.21072
O10     -0.14426  -0.43135  -0.19223
O11      0.13371  -0.01681  -0.16342
O12      0.00177   0.07402  -0.48893
O13     -0.13897   0.52676   0.20171
O14      0.02957   0.56509   0.51182
O15     -0.12873  -0.01268   0.18521
O16      0.14143   0.49603  -0.14881
O17     -0.33262   0.25231   0.16668
O18      0.35662   0.74727  -0.16090
#
#_symmetry_space_group_name_H-M  P 21/M
#_symmetry_Int_Tables_number   11
#
#   Starting Wyckoff positions:
#
#    1     2e     0.3701   0.2500   0.5661
#    2     2e     0.2751   0.2500   0.1577
#    3     4f    -0.0190  -0.0064  -0.3111
#    4     4f    -0.2899   0.0742   0.2274
#
#   Coordination Sequence :
#
# PCOD1501001 B2O3            R =  0.0054   11
#   2
#   6  6
#    3   6   8   8   8   8   8   8   8   8
#    3   6   6   6   8   8   8   8   8   8
#
#_framework_density   36.72
#
