data_[Na12Tl4S12]
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 [C2/m]
_cell_length_a [8.1316]
_cell_length_b [12.6420]
_cell_length_c [7.1141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3TlS3]
_chemical_formula_sum '[Na12 Tl4 S12]'
_cell_volume [725.9718]
_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  0.0000  0.1758  0.5000  1.0
  Na  Na1  4  0.0000  0.2418  0.0000  1.0
  Na  Na2  4  0.1138  0.5000  0.3712  1.0
  Tl  Tl3  4  0.2112  0.0000  0.1181  1.0
  S  S4  8  0.1659  0.3389  0.7232  1.0
  S  S5  4  0.0953  0.0000  0.7672  1.0
]