data_PCOD1501053
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501053 R =  0.0049
Probable space group: P M M 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    5
_cell_length_a          9.0455
_cell_length_b          7.6878
_cell_length_c          6.0242
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           418.92
_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      0.00563   0.32275   0.03223
B2     -0.00917   0.64613   0.06023
B3      0.23515   0.15656  -0.04649
B4     -0.22414  -0.17522  -0.05005
B5      0.20484  -0.16785  -0.05787
B6     -0.22286   0.15013  -0.04037
B7      0.13915  -0.15741  -0.45874
B8     -0.13392   0.15982  -0.41350
B9      0.14406   0.15947  -0.42760
B10     -0.13296  -0.16696  -0.43926
O1     -0.02205   0.48790  -0.04360
O2      0.14715   0.26772   0.07431
O3     -0.11032   0.21618   0.08710
O4     -0.13405   0.74234   0.10025
O5      0.12784   0.72076   0.07726
O6      0.25250  -0.01151   0.02473
O7      0.24957   0.19208  -0.26932
O8     -0.27704  -0.01318   0.00321
O9     -0.21900  -0.22718  -0.26817
O10      0.22449  -0.20377  -0.27910
O11     -0.23429   0.21060  -0.25491
O12      0.15559   0.00670  -0.54555
O13      0.00393  -0.23820  -0.47855
O14      0.00560   0.23007  -0.40395
O15     -0.15400   0.00061  -0.51228
#
#_symmetry_space_group_name_H-M  P M M 2
#_symmetry_Int_Tables_number   25
#
#   Starting Wyckoff positions:
#
#    1     2g     0.0000   0.3515   0.0107
#    2     4i     0.2448   0.1560  -0.0515
#    3     4i     0.1396  -0.1763  -0.4227
#
#   Coordination Sequence :
#
# PCOD1501053 B2O3            R =  0.0049   25
#   3
#   2  4  4
#    3   6   7   4   3   6   7   4   3   0
#    3   5   5   6   7   4   3   6   7   0
#    3   4   3   3   6   7   4   3   6   0
#
#_framework_density   23.87
#
