data_HfCr2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.32
_cell_angle_alpha   106.58
_cell_angle_beta   106.58
_cell_angle_gamma   35.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCr2Ni
_chemical_formula_sum   'Hf1 Cr2 Ni1'
_cell_volume   56.85
_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  0.02  0.0  0.06  1.0
  Cr  Cr0  1  0.41  0.0  0.33  1.0
  Cr  Cr1  1  0.63  0.0  0.79  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_HfCr2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.32
_cell_length_c   4.9
_cell_angle_alpha   106.58
_cell_angle_beta   107.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCr2Ni
_chemical_formula_sum   'Hf1 Cr2 Ni1'
_cell_volume   56.85
_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  0.06  0.02  1.0
  Cr  Cr1  1  0.0  0.33  0.41  1.0
  Cr  Cr2  1  0.0  0.79  0.63  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

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