data_[Tl4Cu8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.7261]
_cell_length_b [11.5971]
_cell_length_c [6.6764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9666]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [TlCu2S3]
_chemical_formula_sum '[Tl4 Cu8 S12]'
_cell_volume [492.5103]
_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  0.0051  0.0928  0.4977  1.0
  Cu  Cu1  4  0.0094  0.2559  0.0114  1.0
  Cu  Cu2  4  0.0175  0.4188  0.5107  1.0
  S  S3  4  0.1016  0.4179  0.8701  1.0
  S  S4  4  0.1541  0.2714  0.3719  1.0
  S  S5  4  0.1594  0.1001  0.9091  1.0
]