data_[Tl20Te4S8]
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 [5.5422]
_cell_length_b [15.2325]
_cell_length_c [15.7870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tl5TeS2]
_chemical_formula_sum '[Tl20 Te4 S8]'
_cell_volume [1332.7657]
_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  0.0458  0.1205  1
  Tl  Tl1  8  0.0000  0.3027  0.0632  1
  Tl  Tl2  4  0.0000  0.1542  0.7500  1
  Te  Te3  4  0.0000  0.2287  0.2500  1
  S  S4  8  0.0000  0.1359  0.5362  1
]