data_[Ba6Hf6Pd9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hf  1.3000  1.5500  0.8500
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.1040]
_cell_length_b [5.1040]
_cell_length_c [26.4486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba2Hf2Pd3]
_chemical_formula_sum '[Ba6 Hf6 Pd9]'
_cell_volume [596.6917]
_cell_formula_units_Z [3]
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
[
  Ba  Ba0  3  0.0000  0.0000  0.2420  1
  Ba  Ba1  3  0.0000  0.0000  0.7735  1
  Hf  Hf2  3  0.0000  0.0000  0.0245  1
  Hf  Hf3  3  0.0000  0.0000  0.4470  1
  Pd  Pd4  3  0.0000  0.0000  0.1237  1
  Pd  Pd5  3  0.0000  0.0000  0.3531  1
  Pd  Pd6  3  0.0000  0.0000  0.6613  1
]