data_Hf2RePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2RePd
_chemical_formula_sum   'Hf2 Re1 Pd1'
_cell_volume   73.0
_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  0.0  0.21  1.0
  Hf  Hf1  1  0.61  0.0  0.85  1.0
  Re  Re3  1  0.61  0.0  0.36  1.0
  Pd  Pd2  1  0.0  0.0  0.6  1.0

data_Hf2RePd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2RePd
_chemical_formula_sum   'Hf2 Re1 Pd1'
_cell_volume   73.0
_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  0.0  0.21  1.0
  Hf  Hf1  1  0.61  0.0  0.85  1.0
  Re  Re2  1  0.61  0.0  0.36  1.0
  Pd  Pd3  1  0.0  0.0  0.6  1.0

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