data_[Tl4In4Pd4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.0853]
_cell_length_b [3.8877]
_cell_length_c [10.8690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlInPdS3]
_chemical_formula_sum '[Tl4 In4 Pd4 S12]'
_cell_volume [595.1761]
_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  0.2330  0.2500  0.0472  1
  In  In1  4  0.0287  0.2500  0.3588  1
  Pd  Pd2  4  0.0010  0.7500  0.0861  1
  S  S3  4  0.0856  0.7500  0.8831  1
  S  S4  4  0.0943  0.2500  0.5803  1
  S  S5  4  0.1255  0.7500  0.2566  1
]