data_[Tl4Cu4Bi8S16]
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
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0669]
_cell_length_b [13.8643]
_cell_length_c [14.4238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TlCu(BiS2)2]
_chemical_formula_sum '[Tl4 Cu4 Bi8 S16]'
_cell_volume [813.2761]
_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  0.1049  0.7500  1.0
  Cu  Cu1  4  0.0000  0.1540  0.2500  1.0
  Bi  Bi2  8  0.0000  0.3653  0.5584  1.0
  S  S3  8  0.0000  0.2621  0.1131  1.0
  S  S4  4  0.0000  0.0000  0.0000  1.0
  S  S5  4  0.0000  0.4248  0.7500  1.0
]