data_Hf2PdPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   4.13
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   91.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2PdPb
_chemical_formula_sum   'Hf2 Pd1 Pb1'
_cell_volume   82.32
_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  0.54  0.07  0.44  1.0
  Hf  Hf1  1  0.55  0.07  0.73  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.93  0.0  0.09  1.0

data_Hf2PdPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.13
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   91.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2PdPb
_chemical_formula_sum   'Hf2 Pd1 Pb1'
_cell_volume   82.32
_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  0.54  0.07  0.44  1.0
  Hf  Hf1  1  0.55  0.07  0.73  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.93  0.0  0.09  1.0

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