data_[Tl4Te8S16]
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]
_cell_length_a [11.9447]
_cell_length_b [11.1012]
_cell_length_c [8.2922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Tl(TeS2)2]
_chemical_formula_sum '[Tl4 Te8 S16]'
_cell_volume [886.5135]
_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  2  0.0000  0.7867  0.5000  1.0
  Tl  Tl1  2  0.0000  0.9104  0.0000  1.0
  Te  Te2  4  0.0079  0.4147  0.7410  1.0
  Te  Te3  4  0.2023  0.0989  0.7507  1.0
  S  S4  4  0.0084  0.0997  0.2876  1.0
  S  S5  4  0.0176  0.6219  0.2387  1.0
  S  S6  4  0.1785  0.3993  0.6708  1.0
  S  S7  4  0.2162  0.3928  0.1418  1.0
]