data_Hf2NiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   4.25
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   105.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiAu
_chemical_formula_sum   'Hf2 Ni1 Au1'
_cell_volume   73.77
_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  Hf1  1  0.76  0.0  0.74  1.0
  Hf  Hf2  1  0.06  0.13  0.74  1.0
  Ni  Ni3  1  0.37  0.0  0.28  1.0
  Au  Au0  1  0.43  0.13  0.03  1.0

data_Hf2NiAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.25
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   105.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiAu
_chemical_formula_sum   'Hf2 Ni1 Au1'
_cell_volume   73.77
_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  0.06  0.13  0.74  1.0
  Hf  Hf1  1  0.76  0.0  0.74  1.0
  Ni  Ni2  1  0.37  0.0  0.28  1.0
  Au  Au3  1  0.43  0.13  0.03  1.0

Hf Hf Ni Au
Hf Hf Ni Au 0 1 + o o 1 3 o o + 2 3 o o o 