data_[Na4Ti16S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.2763]
_cell_length_b [10.2763]
_cell_length_c [10.2763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Na(TiS2)4]
_chemical_formula_sum '[Na4 Ti16 S32]'
_cell_volume [1085.1879]
_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  0.2500  0.2500  0.2500  1.0
  Ti  Ti1  16  0.1292  0.1292  0.6292  1.0
  S  S2  16  0.1097  0.1097  0.3903  1.0
  S  S3  16  0.1324  0.1324  0.8676  1.0
]