data_[Tl6Cu6Re4S16]
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
  Re  1.9000  1.3500  0.7125
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [19.5457]
_cell_length_b [5.5214]
_cell_length_c [7.3180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9301]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Tl3Cu3(ReS4)2]
_chemical_formula_sum '[Tl6 Cu6 Re4 S16]'
_cell_volume [785.5293]
_cell_formula_units_Z [2]
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  0.1815  0.4975  0.7074  1
  Tl  Tl1  2  0.0000  0.0111  0.5000  1
  Cu  Cu2  4  0.1257  0.7700  0.1787  1
  Re  Re3  4  0.1301  0.2707  0.1887  1
  Cu  Cu4  2  0.0000  0.2682  0.0000  1
  S  S5  4  0.0401  0.5007  0.2581  1
  S  S6  4  0.0963  0.0423  0.9401  1
  S  S7  4  0.1654  0.0244  0.4244  1
  S  S8  4  0.2165  0.5126  0.1309  1
]