data_[Na8Ti4S12]
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 [C2/m]
_cell_length_a [6.4634]
_cell_length_b [11.2454]
_cell_length_c [6.9428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2TiS3]
_chemical_formula_sum '[Na8 Ti4 S12]'
_cell_volume [477.9853]
_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  0.1545  0.0000  1.0
  Na  Na1  2  0.0000  0.0000  0.5000  1.0
  Na  Na2  2  0.0000  0.5000  0.0000  1.0
  Ti  Ti3  4  0.0000  0.3300  0.5000  1.0
  S  S4  8  0.2415  0.3131  0.2878  1.0
  S  S5  4  0.1985  0.5000  0.7097  1.0
]