data_[Tl4Cu12S8]
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 [C2/m]
_cell_length_a [14.5408]
_cell_length_b [3.8532]
_cell_length_c [8.4608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlCu3S2]
_chemical_formula_sum '[Tl4 Cu12 S8]'
_cell_volume [440.8269]
_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  0.1399  0.0000  0.0547  1.0
  Cu  Cu1  4  0.0595  0.0000  0.4039  1.0
  Cu  Cu2  4  0.0896  0.5000  0.6374  1.0
  Cu  Cu3  4  0.1872  0.5000  0.4161  1.0
  S  S4  4  0.0231  0.5000  0.2326  1.0
  S  S5  4  0.1862  0.0000  0.6722  1.0
]