data_HfTiNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   130.52
_cell_angle_beta   130.52
_cell_angle_gamma   72.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiNi2
_chemical_formula_sum   'Hf1 Ti1 Ni2'
_cell_volume   58.09
_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  0.0  0.78  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.96  0.89  1.0
  Ni  Ni2  1  0.96  0.0  0.89  1.0

data_HfTiNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   4.69
_cell_angle_alpha   90.0
_cell_angle_beta   126.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTiNi2
_chemical_formula_sum   'Hf2 Ti2 Ni4'
_cell_volume   116.19
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.22  0.0  0.22  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Ni  Ni2  4  0.09  0.02  0.07  1.0

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