data_[Tl3Ag2S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.5389]
_cell_length_b [4.5389]
_cell_length_c [10.9157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Tl3Ag2S3]
_chemical_formula_sum '[Tl3 Ag2 S3]'
_cell_volume [224.8824]
_cell_formula_units_Z [1]
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
[
  Tl  Tl0  1  0.0000  0.0000  0.0000  1
  Tl  Tl1  1  0.5000  0.5000  0.0000  1
  Tl  Tl2  1  0.5000  0.5000  0.5000  1
  Ag  Ag3  2  0.0000  0.5000  0.2025  1
  S  S4  2  0.0000  0.0000  0.2848  1
  S  S5  1  0.0000  0.0000  0.5000  1
]