data_[Tl16Se8S8]
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 [Fmmm]
_cell_length_a [7.0819]
_cell_length_b [11.4583]
_cell_length_c [11.4933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Tl2SeS]
_chemical_formula_sum '[Tl16 Se8 S8]'
_cell_volume [932.6470]
_cell_formula_units_Z [8]
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  8  0.2444  0.0000  0.0000  1
  Tl  Tl1  8  0.2500  0.2500  0.2500  1
  Se  Se2  8  0.0000  0.0000  0.3229  1
  S  S3  8  0.0000  0.1694  0.0000  1
]