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 [11.3235]
_cell_length_b [6.4072]
_cell_length_c [6.5053]
_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 [471.9689]
_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  0.2469  0.9359  1
  Tl  Tl1  2  0.0000  0.2583  0.4658  1
  Sn  Sn2  2  0.0000  0.8174  0.0093  1
  S  S3  4  0.1941  0.7108  0.8926  1
  S  S4  2  0.0000  0.1986  0.9703  1
  S  S5  2  0.0000  0.7568  0.3823  1
]