data_HfCu2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.1
_cell_angle_alpha   114.35
_cell_angle_beta   114.35
_cell_angle_gamma   42.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCu2Ni
_chemical_formula_sum   'Hf1 Cu2 Ni1'
_cell_volume   55.05
_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  0.44  0.0  0.82  1.0
  Cu  Cu0  1  0.19  0.0  0.67  1.0
  Cu  Cu1  1  0.88  0.0  0.81  1.0
  Ni  Ni3  1  0.05  0.0  0.89  1.0

data_HfCu2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   4.1
_cell_length_c   4.69
_cell_angle_alpha   114.35
_cell_angle_beta   111.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCu2Ni
_chemical_formula_sum   'Hf1 Cu2 Ni1'
_cell_volume   55.05
_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  0.0  0.82  0.44  1.0
  Cu  Cu1  1  0.0  0.67  0.19  1.0
  Cu  Cu2  1  0.0  0.81  0.88  1.0
  Ni  Ni3  1  0.0  0.89  0.05  1.0

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