data_[Na3Ti3S3O3]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.2430]
_cell_length_b [3.2430]
_cell_length_c [18.5261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NaTiSO]
_chemical_formula_sum '[Na3 Ti3 S3 O3]'
_cell_volume [168.7334]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5135  1
  Ti  Ti1  3  0.0000  0.0000  0.9869  1
  S  S2  3  0.0000  0.0000  0.7364  1
  O  O3  3  0.0000  0.0000  0.2632  1
]