data_HfTi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.9
_cell_length_b   8.9
_cell_length_c   8.9
_cell_angle_alpha   19.38
_cell_angle_beta   19.38
_cell_angle_gamma   19.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2Ni
_chemical_formula_sum   'Hf1 Ti2 Ni1'
_cell_volume   67.8
_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  0.09  1.0
  Ti  Ti2  1  0.0  0.0  0.37  1.0
  Ti  Ti3  1  0.0  0.0  0.81  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0

data_HfTi2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.19
_cell_length_b   3.0
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   101.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTi2Ni
_chemical_formula_sum   'Hf2 Ti4 Ni2'
_cell_volume   135.61
_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  0.0  0.0  0.91  1.0
  Ti  Ti1  2  0.0  0.0  0.19  1.0
  Ti  Ti2  2  0.0  0.0  0.63  1.0
  Ni  Ni3  2  0.0  0.0  0.0  1.0

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