data_[Ti4Ag8S16]
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 [Imma]
_cell_length_a [6.8810]
_cell_length_b [7.3665]
_cell_length_c [11.8284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Ti(AgS2)2]
_chemical_formula_sum '[Ti4 Ag8 S16]'
_cell_volume [599.5660]
_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  4  0.2500  0.2500  0.7500  1.0
  Ag  Ag1  4  0.0000  0.0000  0.5000  1.0
  Ag  Ag2  4  0.0000  0.2500  0.1041  1.0
  S  S3  8  0.0000  0.0245  0.7677  1.0
  S  S4  8  0.2260  0.7500  0.4633  1.0
]