data_[Tl12Te8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.5183]
_cell_length_b [10.6431]
_cell_length_c [7.9534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl3(TeS2)2]
_chemical_formula_sum '[Tl12 Te8 S16]'
_cell_volume [1116.3987]
_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  0.1735  0.1055  0.5044  1.0
  Tl  Tl1  4  0.0000  0.3740  0.2500  1.0
  Te  Te2  8  0.1278  0.2938  0.8854  1.0
  S  S3  8  0.0730  0.1346  0.0318  1.0
  S  S4  8  0.1657  0.4717  0.0900  1.0
]