data_Hf2PPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   37.29
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2PPd
_chemical_formula_sum   'Hf2 P1 Pd1'
_cell_volume   71.02
_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  0.87  0.0  0.28  1.0
  Hf  Hf1  1  0.0  0.0  0.55  1.0
  P  P2  1  0.0  0.0  0.88  1.0
  Pd  Pd3  1  0.87  0.0  0.22  1.0

data_Hf2PPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   3.74
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   108.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2PPd
_chemical_formula_sum   'Hf2 P1 Pd1'
_cell_volume   71.02
_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  0.45  0.0  0.45  1.0
  Hf  Hf1  1  0.72  0.87  0.72  1.0
  P  P2  1  0.12  0.0  0.12  1.0
  Pd  Pd3  1  0.78  0.87  0.78  1.0

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