data_[Ti4Ag4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Amm2]
_cell_length_a [8.4525]
_cell_length_b [3.3359]
_cell_length_c [13.2548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TiAgS3]
_chemical_formula_sum '[Ti4 Ag4 S12]'
_cell_volume [373.7435]
_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
[
  Ti  Ti0  2  0.0000  0.0000  0.2753  1
  Ti  Ti1  2  0.5000  0.0000  0.7553  1
  Ag  Ag2  4  0.2777  0.0000  0.9925  1
  S  S3  4  0.1215  0.0000  0.6590  1
  S  S4  4  0.3151  0.0000  0.3271  1
  S  S5  2  0.0000  0.0000  0.9085  1
  S  S6  2  0.5000  0.0000  0.1176  1
]