data_[Th6Hg6Pd6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Hg  2.0000  1.5000  1.2450
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [13.8525]
_cell_length_b [3.8809]
_cell_length_c [7.8617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [ThHgPd]
_chemical_formula_sum '[Th6 Hg6 Pd6]'
_cell_volume [422.6457]
_cell_formula_units_Z [6]
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
[
  Th  Th0  4  0.0523  0.0000  0.7664  1
  Th  Th1  2  0.2500  0.0000  0.1664  1
  Hg  Hg2  4  0.1102  0.5000  0.4327  1
  Hg  Hg3  2  0.2500  0.5000  0.8203  1
  Pd  Pd4  4  0.0940  0.5000  0.0651  1
  Pd  Pd5  2  0.2500  0.0000  0.5535  1
]