data_[Li18Hf3Pd36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Hf  1.3000  1.5500  0.8500
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.0946]
_cell_length_b [12.0946]
_cell_length_c [6.8030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li6HfPd12]
_chemical_formula_sum '[Li18 Hf3 Pd36]'
_cell_volume [861.8173]
_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
[
  Li  Li0  18  0.0339  0.2725  0.3251  1.0
  Hf  Hf1  3  0.0000  0.0000  0.0000  1.0
  Pd  Pd2  18  0.0196  0.1429  0.6668  1.0
  Pd  Pd3  18  0.0675  0.5674  0.6669  1.0
]