data_[Tl16Ge4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.0869]
_cell_length_b [11.6854]
_cell_length_c [7.8342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Tl4GeS4]
_chemical_formula_sum '[Tl16 Ge4 S16]'
_cell_volume [1099.4457]
_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  4  0.0279  0.3922  0.0188  1.0
  Tl  Tl1  4  0.2024  0.0026  0.5805  1.0
  Tl  Tl2  4  0.3115  0.2749  0.0553  1.0
  Tl  Tl3  4  0.3714  0.3612  0.5894  1.0
  Ge  Ge4  4  0.0873  0.2885  0.5366  1.0
  S  S5  4  0.0577  0.1465  0.7034  1.0
  S  S6  4  0.1713  0.2199  0.3581  1.0
  S  S7  4  0.1920  0.4275  0.7240  1.0
  S  S8  4  0.4227  0.1381  0.8474  1.0
]