data_Na2HfPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   5.68
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   93.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2HfPd
_chemical_formula_sum   'Na2 Hf1 Pd1'
_cell_volume   84.42
_cell_formula_units_Z   1
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
  Na  Na1  1  0.29  0.84  0.17  1.0
  Na  Na2  1  0.45  0.84  0.78  1.0
  Hf  Hf0  1  0.37  0.0  0.48  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_Na2HfPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.96
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2HfPd
_chemical_formula_sum   'Na2 Hf1 Pd1'
_cell_volume   84.42
_cell_formula_units_Z   1
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
  Na  Na0  1  0.55  0.22  0.16  1.0
  Na  Na1  1  0.71  0.83  0.16  1.0
  Hf  Hf2  1  0.63  0.52  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Na Na Hf Pd
Na Na Hf Pd 0 3 o + o 0 2 o + o 0 1 o o - 1 2 o + o 1 3 o + + 1 3 + + + 