data_[Tl4Pd4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8267]
_cell_length_b [3.6217]
_cell_length_c [5.7607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlPdS]
_chemical_formula_sum '[Tl4 Pd4 S4]'
_cell_volume [288.3770]
_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  0.1598  0.5000  0.6621  1.0
  Pd  Pd1  2  0.0000  0.0000  0.5000  1.0
  Pd  Pd2  2  0.0000  0.5000  0.0000  1.0
  S  S3  4  0.0929  0.0000  0.1637  1.0
]