data_[Th1Hg2Pd8]
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 [P-1]
_cell_length_a [5.3739]
_cell_length_b [5.4134]
_cell_length_c [6.9791]
_cell_angle_alpha [97.5564]
_cell_angle_beta [96.4747]
_cell_angle_gamma [95.0036]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Th(HgPd4)2]
_chemical_formula_sum '[Th1 Hg2 Pd8]'
_cell_volume [198.9093]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.0000  1
  Hg  Hg1  2  0.3661  0.8199  0.6529  1
  Pd  Pd2  2  0.0429  0.8617  0.3205  1
  Pd  Pd3  2  0.1729  0.3743  0.3957  1
  Pd  Pd4  2  0.2607  0.0535  0.0279  1
  Pd  Pd5  2  0.4868  0.3579  0.7926  1
]