data_[Tl12Sn4S12]
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 [C2/m]
_cell_length_a [7.5767]
_cell_length_b [11.8049]
_cell_length_c [9.1547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8958]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3SnS3]
_chemical_formula_sum '[Tl12 Sn4 S12]'
_cell_volume [808.9667]
_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  0.0000  0.1697  0.5000  1
  Tl  Tl1  4  0.0000  0.2905  0.0000  1
  Tl  Tl2  4  0.1142  0.5000  0.3533  1
  Sn  Sn3  4  0.1303  0.0000  0.1917  1
  S  S4  8  0.1913  0.3273  0.7066  1
  S  S5  4  0.2184  0.0000  0.9344  1
]