data_[Ti2Ag2S6]
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 [Pmma]
_cell_length_a [10.1796]
_cell_length_b [3.1731]
_cell_length_c [19.5165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [TiAgS3]
_chemical_formula_sum '[Ti2 Ag2 S6]'
_cell_volume [630.4033]
_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  0.2500  0.5000  0.0689  1
  Ag  Ag1  2  0.0000  0.0000  0.0000  1
  S  S2  4  0.0921  0.0000  0.1157  1
  S  S3  2  0.2500  0.0000  0.9723  1
]