data_[Tl16Te4S8]
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 [Cmcm]
_cell_length_a [4.5464]
_cell_length_b [14.7303]
_cell_length_c [14.0354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tl4TeS2]
_chemical_formula_sum '[Tl16 Te4 S8]'
_cell_volume [939.9564]
_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  0.0000  0.2274  0.6145  1.0
  Tl  Tl1  4  0.0000  0.0522  0.2500  1.0
  Tl  Tl2  4  0.0000  0.5000  0.0000  1.0
  Te  Te3  4  0.0000  0.4235  0.2500  1.0
  S  S4  8  0.0000  0.1379  0.0872  1.0
]