data_[Tl6Sn2S8]
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 [Pmn2_1]
_cell_length_a [11.2685]
_cell_length_b [6.4525]
_cell_length_c [6.5415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl3SnS4]
_chemical_formula_sum '[Tl6 Sn2 S8]'
_cell_volume [475.6371]
_cell_formula_units_Z [2]
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  0.2498  0.2468  0.9363  1.0
  Tl  Tl1  2  0.0000  0.2580  0.4656  1.0
  Sn  Sn2  2  0.0000  0.8181  0.0098  1.0
  S  S3  4  0.1939  0.7104  0.8924  1.0
  S  S4  2  0.0000  0.1985  0.9699  1.0
  S  S5  2  0.0000  0.7569  0.3823  1.0
]