data_Hf2PPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   6.87
_cell_angle_alpha   104.34
_cell_angle_beta   104.34
_cell_angle_gamma   58.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2PPd
_chemical_formula_sum   'Hf2 P1 Pd1'
_cell_volume   75.43
_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  0.28  0.0  0.53  1.0
  Hf  Hf1  1  0.15  0.0  0.06  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.22  0.0  0.29  1.0

data_Hf2PPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.66
_cell_length_c   6.87
_cell_angle_alpha   104.34
_cell_angle_beta   90.0
_cell_angle_gamma   119.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2PPd
_chemical_formula_sum   'Hf2 P1 Pd1'
_cell_volume   75.43
_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  0.0  0.72  0.47  1.0
  Hf  Hf1  1  0.0  0.85  0.94  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.78  0.71  1.0

Hf Hf P Pd