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 [6.2794]
_cell_length_b [6.4352]
_cell_length_c [11.9518]
_cell_angle_alpha [100.5897]
_cell_angle_beta [97.3233]
_cell_angle_gamma [103.1188]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlSbS2]
_chemical_formula_sum '[Tl4 Sb4 S8]'
_cell_volume [455.0701]
_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  0.0859  0.2760  0.4075  1
  Tl  Tl1  2  0.4404  0.6963  0.8432  1
  Sb  Sb2  2  0.0145  0.2108  0.9023  1
  Sb  Sb3  2  0.4132  0.7926  0.3485  1
  S  S4  2  0.0108  0.7784  0.3255  1
  S  S5  2  0.0169  0.1835  0.1365  1
  S  S6  2  0.3849  0.7933  0.1231  1
  S  S7  2  0.4195  0.8136  0.5927  1
]