data_Hf2MoPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MoPd
_chemical_formula_sum   'Hf2 Mo1 Pd1'
_cell_volume   73.91
_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  0.82  0.0  0.35  1.0
  Hf  Hf1  1  0.82  0.0  0.09  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.22  1.0

data_Hf2MoPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MoPd
_chemical_formula_sum   'Hf2 Mo1 Pd1'
_cell_volume   73.91
_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  0.82  0.0  0.09  1.0
  Hf  Hf1  1  0.82  0.0  0.35  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.22  1.0

Hf Hf Mo Pd
Hf Hf Mo Pd 0 3 + o o 1 2 + o o 1 3 + o o 