data_[Na1Ti3S6]
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 [P-3m1]
_cell_length_a [3.4524]
_cell_length_b [3.4524]
_cell_length_c [19.3104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Na(TiS2)3]
_chemical_formula_sum '[Na1 Ti3 S6]'
_cell_volume [199.3307]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Ti  Ti1  2  0.0000  0.0000  0.3185  1.0
  Ti  Ti2  1  0.0000  0.0000  0.0000  1.0
  S  S3  2  0.3333  0.6667  0.2473  1.0
  S  S4  2  0.3333  0.6667  0.6037  1.0
  S  S5  2  0.3333  0.6667  0.9271  1.0
]