data_[Tl4Sn8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.5211]
_cell_length_b [8.8601]
_cell_length_c [6.3902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tl(SnS2)2]
_chemical_formula_sum '[Tl4 Sn8 S16]'
_cell_volume [878.7649]
_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  4  0.2376  0.2500  0.5073  1
  Sn  Sn1  4  0.0000  0.0000  0.0000  1
  Sn  Sn2  4  0.0701  0.7500  0.5974  1
  S  S3  8  0.1368  0.5266  0.7371  1
  S  S4  4  0.0653  0.7500  0.2190  1
  S  S5  4  0.0673  0.2500  0.2045  1
]