data_HfAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   3.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAlNi
_chemical_formula_sum   'Hf3 Al3 Ni3'
_cell_volume   140.12
_cell_formula_units_Z   3
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  Hf3  1  0.07  0.0  0.0  1.0
  Hf  Hf4  1  0.4  0.42  0.0  1.0
  Hf  Hf5  1  0.97  0.52  0.0  1.0
  Al  Al0  1  0.73  0.0  0.72  1.0
  Al  Al1  1  0.14  0.49  0.72  1.0
  Al  Al2  1  0.57  0.45  0.72  1.0
  Ni  Ni6  1  0.43  0.98  0.72  1.0
  Ni  Ni7  1  0.0  0.96  0.72  1.0
  Ni  Ni8  1  0.0  0.0  0.0  1.0

data_HfAlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   6.86
_cell_length_c   6.86
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAlNi
_chemical_formula_sum   'Hf3 Al3 Ni3'
_cell_volume   140.12
_cell_formula_units_Z   3
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  0.4  0.42  1.0
  Hf  Hf1  1  -0.0  0.97  0.52  1.0
  Hf  Hf2  1  0.0  0.07  0.0  1.0
  Al  Al3  1  0.72  0.14  0.49  1.0
  Al  Al4  1  0.72  0.57  0.45  1.0
  Al  Al5  1  0.72  0.73  0.0  1.0
  Ni  Ni6  1  0.0  0.0  0.0  1.0
  Ni  Ni7  1  0.72  -0.0  0.96  1.0
  Ni  Ni8  1  0.72  0.43  0.98  1.0

Hf Hf Hf Al Al Al Ni Ni Ni
Hf Hf Hf Al Al Al Ni Ni Ni 0 8 o o o 0 7 o - - 1 5 o o - 2 4 + o - 3 6 o - o 3 7 + - o 3 8 + o + 7 8 o + + 