data_[Hf9Pd27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6630]
_cell_length_b [5.6630]
_cell_length_c [20.9769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [HfPd3]
_chemical_formula_sum '[Hf9 Pd27]'
_cell_volume [582.5836]
_cell_formula_units_Z [9]
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  6  0.0000  0.0000  0.2196  1.0
  Hf  Hf1  3  0.0000  0.0000  0.0000  1.0
  Pd  Pd2  18  0.0039  0.5019  0.2225  1.0
  Pd  Pd3  9  0.0000  0.5000  0.0000  1.0
]