data_[Tl4Sb4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2969]
_cell_length_b [6.5604]
_cell_length_c [11.9816]
_cell_angle_alpha [101.4278]
_cell_angle_beta [97.6391]
_cell_angle_gamma [104.3576]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlSbS2]
_chemical_formula_sum '[Tl4 Sb4 S8]'
_cell_volume [461.2758]
_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  2  0.0624  0.3032  0.6627  1.0
  Tl  Tl1  2  0.3980  0.7219  0.0845  1.0
  Sb  Sb2  2  0.0995  0.2090  0.1568  1.0
  Sb  Sb3  2  0.4707  0.7918  0.5935  1.0
  S  S4  2  0.0848  0.1794  0.9056  1.0
  S  S5  2  0.1343  0.2163  0.3805  1.0
  S  S6  2  0.4824  0.8167  0.3629  1.0
  S  S7  2  0.4987  0.2176  0.1767  1.0
]