data_[Hf4Tl6Pd2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  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 [6.4639]
_cell_length_b [11.2700]
_cell_length_c [7.9025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2Tl3PdS6]
_chemical_formula_sum '[Hf4 Tl6 Pd2 S12]'
_cell_volume [556.7570]
_cell_formula_units_Z [2]
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
[
  Hf  Hf0  4  0.0000  0.3312  0.0000  1.0
  Tl  Tl1  4  0.0000  0.1593  0.5000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  Pd  Pd3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2408  0.8239  0.1954  1.0
  S  S5  4  0.2227  0.5000  0.1767  1.0
]