data_[Tl32Se20S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [12.6796]
_cell_length_b [12.6796]
_cell_length_c [12.6796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Tl8Se5S]
_chemical_formula_sum '[Tl32 Se20 S4]'
_cell_volume [2038.5243]
_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
[
  Tl  Tl0  16  0.1179  0.1179  0.3821  1
  Tl  Tl1  16  0.1363  0.1363  0.8637  1
  Se  Se2  16  0.1253  0.1253  0.6253  1
  Se  Se3  4  0.0000  0.0000  0.0000  1
  S  S4  4  0.2500  0.2500  0.2500  1
]