data_HfFePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   133.73
_cell_angle_beta   133.73
_cell_angle_gamma   67.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFePd2
_chemical_formula_sum   'Hf1 Fe1 Pd2'
_cell_volume   63.1
_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
  Hf  Hf1  1  0.95  0.0  0.07  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.13  1.0
  Pd  Pd3  1  0.0  0.95  0.07  1.0

data_HfFePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   4.97
_cell_angle_alpha   113.13
_cell_angle_beta   113.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFePd2
_chemical_formula_sum   'Hf1 Fe1 Pd2'
_cell_volume   63.1
_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
  Hf  Hf0  1  0.93  0.0  0.89  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.87  0.0  0.87  1.0
  Pd  Pd3  1  0.89  0.95  0.89  1.0

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