data_[Ti2Ag8S10]
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 [I4]
_cell_length_a [7.8357]
_cell_length_b [7.8357]
_cell_length_c [6.6168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [TiAg4S5]
_chemical_formula_sum '[Ti2 Ag8 S10]'
_cell_volume [406.2570]
_cell_formula_units_Z [2]
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  0.9274  1.0
  Ag  Ag1  8  0.0963  0.6966  0.4465  1.0
  S  S2  8  0.0912  0.7268  0.0487  1.0
  S  S3  2  0.0000  0.0000  0.5818  1.0
]