data_HfFe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   134.97
_cell_angle_beta   131.73
_cell_angle_gamma   68.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe2Ni
_chemical_formula_sum   'Hf1 Fe2 Ni1'
_cell_volume   54.33
_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  Hf2  1  0.0  0.93  0.01  1.0
  Fe  Fe0  1  0.0  0.93  0.88  1.0
  Fe  Fe1  1  0.0  0.0  0.9  1.0
  Ni  Ni3  1  0.0  0.0  0.93  1.0

data_HfFe2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   3.85
_cell_length_c   4.71
_cell_angle_alpha   114.13
_cell_angle_beta   112.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe2Ni
_chemical_formula_sum   'Hf1 Fe2 Ni1'
_cell_volume   54.33
_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  0.99  0.92  0.92  1.0
  Fe  Fe1  1  0.1  0.1  0.1  1.0
  Fe  Fe2  1  0.12  0.05  0.05  1.0
  Ni  Ni3  1  0.07  0.07  0.07  1.0

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