data_[Ti4Ag8Pb4S16]
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
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [8.2014]
_cell_length_b [9.0457]
_cell_length_c [10.8595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [TiAg2PbS4]
_chemical_formula_sum '[Ti4 Ag8 Pb4 S16]'
_cell_volume [805.6453]
_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  0.0000  0.0000  0.4909  1.0
  Ag  Ag1  8  0.2500  0.2500  0.2558  1.0
  Pb  Pb2  4  0.0000  0.0000  0.0286  1.0
  S  S3  8  0.0000  0.1994  0.6166  1.0
  S  S4  8  0.2310  0.0000  0.3680  1.0
]