data_[Tl4Cu4Re4S12]
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 [Cmcm]
_cell_length_a [3.3487]
_cell_length_b [14.8421]
_cell_length_c [9.2873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TlCuReS3]
_chemical_formula_sum '[Tl4 Cu4 Re4 S12]'
_cell_volume [461.5979]
_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  0.0000  0.2431  0.2500  1
  Cu  Cu1  4  0.0000  0.0449  0.7500  1
  Re  Re2  4  0.0000  0.5000  0.0000  1
  S  S3  8  0.0000  0.1170  0.5378  1
  S  S4  4  0.0000  0.4376  0.7500  1
]