data_[Tl16Ge16S24]
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 [C2/c]
_cell_length_a [18.0868]
_cell_length_b [14.3234]
_cell_length_c [6.8658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2Ge2S3]
_chemical_formula_sum '[Tl16 Ge16 S24]'
_cell_volume [1678.8644]
_cell_formula_units_Z [8]
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  0.1809  0.2804  0.2402  1
  Tl  Tl1  8  0.2035  0.4276  0.7856  1
  Ge  Ge2  8  0.0694  0.1237  0.6158  1
  Ge  Ge3  4  0.0000  0.3095  0.7500  1
  Ge  Ge4  4  0.0000  0.4373  0.2500  1
  S  S5  8  0.0709  0.1509  0.9688  1
  S  S6  8  0.0867  0.4417  0.9942  1
  S  S7  8  0.0994  0.2823  0.5403  1
]