data_[Tl4In4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.9008]
_cell_length_b [5.8026]
_cell_length_c [11.0424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlInS2]
_chemical_formula_sum '[Tl4 In4 S8]'
_cell_volume [442.1623]
_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  0.0320  0.7500  0.8779  1.0
  In  In1  4  0.0433  0.2500  0.6222  1.0
  S  S2  4  0.0685  0.7500  0.5894  1.0
  S  S3  4  0.0992  0.7500  0.1703  1.0
]