data_[Tl12Ag8S12]
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 [Cmcm]
_cell_length_a [4.1136]
_cell_length_b [13.7183]
_cell_length_c [14.4262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tl3Ag2S3]
_chemical_formula_sum '[Tl12 Ag8 S12]'
_cell_volume [814.0860]
_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
[
  Tl  Tl0  8  0.0000  0.0700  0.6245  1.0
  Tl  Tl1  4  0.0000  0.3700  0.7500  1.0
  Ag  Ag2  8  0.0000  0.2196  0.0795  1.0
  S  S3  8  0.0000  0.3777  0.5257  1.0
  S  S4  4  0.0000  0.2851  0.2500  1.0
]