data_[H12Pd20Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9637]
_cell_length_b [5.9701]
_cell_length_c [8.5807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H3Pd5Au]
_chemical_formula_sum '[H12 Pd20 Au4]'
_cell_volume [420.1719]
_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
[
  Pd  Pd0  8  0.1652  0.2394  0.6627  1.0
  Pd  Pd1  4  0.0000  0.2748  0.0000  1.0
  Pd  Pd2  4  0.0871  0.5000  0.3402  1.0
  H  H3  4  0.1224  0.5000  0.7431  1.0
  H  H4  4  0.1882  0.5000  0.1599  1.0
  Pd  Pd5  4  0.2407  0.0000  0.9993  1.0
  H  H6  2  0.0000  0.0000  0.0000  1.0
  H  H7  2  0.0000  0.0000  0.5000  1.0
  Au  Au8  4  0.0894  0.0000  0.3267  1.0
]