data_[Tl8Te4S12]
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 [14.3791]
_cell_length_b [6.2913]
_cell_length_c [7.9626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2TeS3]
_chemical_formula_sum '[Tl8 Te4 S12]'
_cell_volume [691.8736]
_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  0.1767  0.4986  0.0880  1.0
  Te  Te1  4  0.0000  0.0409  0.2500  1.0
  S  S2  8  0.1332  0.0036  0.0670  1.0
  S  S3  4  0.0000  0.4211  0.2500  1.0
]