data_[Bi12S12O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.3181]
_cell_length_b [12.2047]
_cell_length_c [5.6809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Bi3S3O]
_chemical_formula_sum '[Bi12 S12 O4]'
_cell_volume [715.3916]
_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  0.2073  0.3681  0.7500  1
  Bi  Bi1  4  0.0000  0.1199  0.7500  1
  S  S2  8  0.2226  0.3981  0.2500  1
  S  S3  4  0.0000  0.1152  0.2500  1
  O  O4  4  0.0000  0.3121  0.7500  1
]