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 [Pnma]
_cell_length_a [6.9802]
_cell_length_b [4.0843]
_cell_length_c [16.3126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaTlS2]
_chemical_formula_sum '[Na4 Tl4 S8]'
_cell_volume [465.0614]
_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  0.0528  0.2500  0.8013  1.0
  Tl  Tl1  4  0.0429  0.7500  0.5962  1.0
  S  S2  4  0.1784  0.7500  0.4386  1.0
  S  S3  4  0.2317  0.2500  0.2094  1.0
]