data_PCOD1501949
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501949 R =  0.0050
Probable space group: P M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    5
_cell_length_a          4.7460
_cell_length_b          9.3296
_cell_length_c          9.8113
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           434.43
_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      0.00830   0.27001   0.19502
B2     -0.00781   0.73225   0.19248
B3      0.00136   0.27272   0.82925
B4     -0.02127   0.73171   0.82088
B5     -0.03555  -0.00010  -0.12042
B6     -0.02628   0.00064   0.14969
B7      0.47960   0.70075  -0.12050
B8      0.50214  -0.67697  -0.11791
B9      0.49530   0.68469   0.13025
B10      0.50524  -0.68246   0.13509
O1      0.01427   0.12565   0.22087
O2      0.25559   0.34594   0.20003
O3     -0.24361   0.34207   0.19985
O4      0.25089   0.66753   0.20323
O5     -0.24802   0.65043   0.18584
O6     -0.03386   0.87516   0.22269
O7     -0.00847   0.12723   0.81069
O8      0.25350   0.34332   0.81378
O9     -0.24500   0.34929   0.81883
O10      0.22825   0.65767   0.82441
O11     -0.01856   0.87717   0.80222
O12     -0.27205   0.65878   0.82033
O13      0.04187  -0.00509   0.01413
O14      0.48490   0.75715   0.00873
O15      0.50245  -0.74211   0.00743
#
#_symmetry_space_group_name_H-M  P M M M
#_symmetry_Int_Tables_number   47
#
#   Starting Wyckoff positions:
#
#    1     4u     0.0000   0.2468   0.1927
#    2     2q     0.0000   0.0000  -0.1139
#    3     4v     0.5000   0.7216  -0.1408
#
#   Coordination Sequence :
#
# PCOD1501949 B2O3            R =  0.0050   47
#   3
#   4  2  4
#    3   6  10  10  10  10  10   0   0   0
#    3   6   8  10  10  10  10   0   0   0
#    3   6   8  11  11  10  10   0   0   0
#
#_framework_density   23.02
#
