data_HfCr2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.4
_cell_angle_alpha   115.92
_cell_angle_beta   115.92
_cell_angle_gamma   38.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCr2Ni
_chemical_formula_sum   'Hf1 Cr2 Ni1'
_cell_volume   56.25
_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  0.59  0.0  0.97  1.0
  Cr  Cr0  1  0.92  0.0  0.8  1.0
  Cr  Cr1  1  0.92  0.0  0.04  1.0
  Ni  Ni3  1  0.26  0.0  0.93  1.0

data_HfCr2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.4
_cell_length_c   4.82
_cell_angle_alpha   115.92
_cell_angle_beta   109.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCr2Ni
_chemical_formula_sum   'Hf1 Cr2 Ni1'
_cell_volume   56.25
_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  0.97  0.59  1.0
  Cr  Cr1  1  0.0  0.04  0.92  1.0
  Cr  Cr2  1  0.0  0.8  0.92  1.0
  Ni  Ni3  1  0.0  0.93  0.26  1.0

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