data_[Tl1Ag1S2]
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 [P3m1]
_cell_length_a [4.2341]
_cell_length_b [4.2341]
_cell_length_c [6.7877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TlAgS2]
_chemical_formula_sum '[Tl1 Ag1 S2]'
_cell_volume [105.3828]
_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  0.3333  0.6667  0.5471  1.0
  Ag  Ag1  1  0.0000  0.0000  0.1239  1.0
  S  S2  1  0.3333  0.6667  0.1706  1.0
  S  S3  1  0.6667  0.3333  0.7034  1.0
]