data_[Bi4Sb8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.2328]
_cell_length_b [12.8625]
_cell_length_c [13.6929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BiSb2S5]
_chemical_formula_sum '[Bi4 Sb8 S20]'
_cell_volume [921.6376]
_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  4  0.0000  0.2218  0.2500  1
  Sb  Sb1  8  0.0000  0.1364  0.5529  1
  S  S2  8  0.0000  0.0510  0.1147  1
  S  S3  8  0.0000  0.3280  0.0671  1
  S  S4  4  0.0000  0.2052  0.7500  1
]