data_[Tl4Ag4S8]
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 [Pna2_1]
_cell_length_a [7.2940]
_cell_length_b [8.4739]
_cell_length_c [6.9036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TlAgS2]
_chemical_formula_sum '[Tl4 Ag4 S8]'
_cell_volume [426.6960]
_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  4  0.0797  0.3741  0.0007  1.0
  Ag  Ag1  4  0.0860  0.8751  1.0000  1.0
  S  S2  4  0.0825  0.3716  0.6225  1.0
  S  S3  4  0.0843  0.8789  0.6266  1.0
]