data_[Tl6Sb2S8]
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 [6.4454]
_cell_length_b [6.7276]
_cell_length_c [12.1631]
_cell_angle_alpha [95.1252]
_cell_angle_beta [98.5123]
_cell_angle_gamma [105.5882]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl3SbS4]
_chemical_formula_sum '[Tl6 Sb2 S8]'
_cell_volume [497.7896]
_cell_formula_units_Z [2]
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  0.0372  0.5686  0.2904  1.0
  Tl  Tl1  2  0.2715  0.2525  0.0216  1.0
  Tl  Tl2  2  0.3000  0.2438  0.4766  1.0
  Sb  Sb3  2  0.4173  0.9886  0.7494  1.0
  S  S4  2  0.2154  0.0256  0.2312  1.0
  S  S5  2  0.2287  0.8181  0.5671  1.0
  S  S6  2  0.2600  0.8106  0.8903  1.0
  S  S7  2  0.4196  0.3412  0.7670  1.0
]