data_Hf2TiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.36
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   91.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiPd
_chemical_formula_sum   'Hf2 Ti1 Pd1'
_cell_volume   74.51
_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  0.58  0.68  0.73  1.0
  Hf  Hf1  1  0.45  0.68  0.07  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.89  0.0  0.4  1.0

data_Hf2TiPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   3.36
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   91.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiPd
_chemical_formula_sum   'Hf2 Ti1 Pd1'
_cell_volume   74.51
_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  0.68  0.07  1.0
  Hf  Hf1  1  0.58  0.68  0.73  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.89  0.0  0.4  1.0

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