data_Hf2AlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   132.1
_cell_angle_beta   127.62
_cell_angle_gamma   73.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AlNi
_chemical_formula_sum   'Hf2 Al1 Ni1'
_cell_volume   69.63
_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  0.01  0.0  0.07  1.0
  Hf  Hf2  1  0.0  0.19  0.89  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.96  1.0

data_Hf2AlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   4.37
_cell_length_c   4.95
_cell_angle_alpha   116.19
_cell_angle_beta   113.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AlNi
_chemical_formula_sum   'Hf2 Al1 Ni1'
_cell_volume   69.63
_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  0.11  0.3  0.3  1.0
  Hf  Hf1  1  0.94  0.93  0.94  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.04  0.04  0.04  1.0

Hf Hf Al Ni
Hf Hf Al Ni 0 2 o o o 1 2 o o + 1 3 o o o 2 3 o o - 