data_[Na4Tl4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [4.2454]
_cell_length_b [19.5478]
_cell_length_c [5.7395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaTlS2]
_chemical_formula_sum '[Na4 Tl4 S8]'
_cell_volume [443.4387]
_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
[
  Na  Na0  4  0.4710  0.1986  0.1875  1.0
  Tl  Tl1  4  0.2712  0.4380  0.2561  1.0
  S  S2  4  0.0978  0.1186  0.4169  1.0
  S  S3  4  0.3911  0.1891  0.6694  1.0
]