data_HfAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41
_cell_length_b   7.41
_cell_length_c   3.05
_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   145.34
_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  0.34  0.6  0.53  1.0
  Hf  Hf4  1  0.05  0.82  0.53  1.0
  Hf  Hf5  1  0.31  0.0  0.53  1.0
  Al  Al0  1  0.57  0.48  0.0  1.0
  Al  Al1  1  0.28  0.94  0.0  1.0
  Al  Al2  1  0.86  0.0  0.0  1.0
  Ni  Ni6  1  0.71  0.14  0.53  1.0
  Ni  Ni7  1  0.0  0.28  0.53  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   3.05
_cell_length_b   7.41
_cell_length_c   7.41
_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   145.34
_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  0.53  0.05  0.82  1.0
  Hf  Hf1  1  0.53  0.31  0.0  1.0
  Hf  Hf2  1  0.53  0.34  0.6  1.0
  Al  Al3  1  0.0  0.86  0.0  1.0
  Al  Al4  1  0.0  0.28  0.94  1.0
  Al  Al5  1  0.0  0.57  0.48  1.0
  Ni  Ni6  1  0.0  0.0  0.0  1.0
  Ni  Ni7  1  0.53  0.0  0.28  1.0
  Ni  Ni8  1  0.53  0.71  0.14  1.0

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