data_Hf2IrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.5
_cell_length_c   6.67
_cell_angle_alpha   90.0
_cell_angle_beta   91.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2IrPd
_chemical_formula_sum   'Hf2 Ir1 Pd1'
_cell_volume   71.5
_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  0.49  0.75  0.71  1.0
  Hf  Hf1  1  0.41  0.75  0.96  1.0
  Ir  Ir2  1  0.92  0.0  0.33  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_Hf2IrPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.5
_cell_length_c   6.67
_cell_angle_alpha   90.0
_cell_angle_beta   91.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2IrPd
_chemical_formula_sum   'Hf2 Ir1 Pd1'
_cell_volume   71.5
_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  0.41  0.75  0.96  1.0
  Hf  Hf1  1  0.49  0.75  0.71  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.92  0.0  0.33  1.0

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