data_[Na4Ti4Ag4S12]
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
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9185]
_cell_length_b [3.6155]
_cell_length_c [11.0531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaTiAgS3]
_chemical_formula_sum '[Na4 Ti4 Ag4 S12]'
_cell_volume [476.2888]
_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  0.1318  0.2500  0.0011  1
  Ti  Ti1  4  0.0558  0.2500  0.3395  1
  Ag  Ag2  4  0.2361  0.2500  0.7053  1
  S  S3  4  0.0463  0.7500  0.1786  1
  S  S4  4  0.0652  0.2500  0.5778  1
  S  S5  4  0.2438  0.2500  0.3710  1
]