data_[Th2Pd10Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1659]
_cell_length_b [8.2870]
_cell_length_c [12.4955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ThPd5Au6]
_chemical_formula_sum '[Th2 Pd10 Au12]'
_cell_volume [431.3788]
_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
[
  Th  Th0  2  0.0000  0.0000  0.0000  1
  Pd  Pd1  4  0.0000  0.0000  0.3281  1
  Pd  Pd2  4  0.0000  0.5000  0.3405  1
  Pd  Pd3  2  0.0000  0.5000  0.0000  1
  Au  Au4  8  0.0000  0.2625  0.1705  1
  Au  Au5  4  0.0000  0.2266  0.5000  1
]