data_[Tl8Sn8S12]
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/c]
_cell_length_a [14.4332]
_cell_length_b [8.3094]
_cell_length_c [7.1910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2Sn2S3]
_chemical_formula_sum '[Tl8 Sn8 S12]'
_cell_volume [828.9480]
_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  8  0.1224  0.1142  0.0235  1.0
  Sn  Sn1  8  0.1195  0.3782  0.4603  1.0
  S  S2  8  0.2268  0.4176  0.1888  1.0
  S  S3  4  0.0000  0.4107  0.7500  1.0
]