data_[Bi8Se12O40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.7175]
_cell_length_b [7.3831]
_cell_length_c [8.0087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4573]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Bi2Se3O10]
_chemical_formula_sum '[Bi8 Se12 O40]'
_cell_volume [858.8802]
_cell_formula_units_Z [4]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Bi  Bi0  8  0.1833  0.3590  0.1507  1
  Se  Se1  8  0.1220  0.0753  0.4690  1
  Se  Se2  4  0.0000  0.3828  0.7500  1
  O  O3  8  0.0166  0.2618  0.9358  1
  O  O4  8  0.0955  0.4900  0.3154  1
  O  O5  8  0.1232  0.1265  0.2607  1
  O  O6  8  0.1889  0.2409  0.6137  1
  O  O7  8  0.2085  0.0970  0.0233  1
]