data_TiAl2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   7.32
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Ni
_chemical_formula_sum   'Ti4 Al8 Ni4'
_cell_volume   234.09
_cell_formula_units_Z   4
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
  Ti  Ti12  1  0.1  0.87  0.15  1.0
  Ti  Ti13  1  0.54  0.45  0.74  1.0
  Ti  Ti14  1  0.42  0.11  0.15  1.0
  Ti  Ti15  1  0.22  0.21  0.74  1.0
  Al  Al0  1  0.9  0.5  0.19  1.0
  Al  Al1  1  0.73  0.83  0.78  1.0
  Al  Al2  1  0.22  0.16  0.19  1.0
  Al  Al3  1  0.41  0.16  0.78  1.0
  Al  Al4  1  0.62  0.01  0.82  1.0
  Al  Al5  1  0.02  0.31  0.23  1.0
  Al  Al6  1  0.3  0.98  0.82  1.0
  Al  Al7  1  0.34  0.35  0.23  1.0
  Ni  Ni8  1  0.24  0.92  0.84  1.0
  Ni  Ni9  1  0.4  0.41  0.25  1.0
  Ni  Ni10  1  0.56  0.07  0.84  1.0
  Ni  Ni11  1  0.08  0.26  0.25  1.0

data_TiAl2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.82
_cell_length_b   6.64
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Ni
_chemical_formula_sum   'Ti4 Al8 Ni4'
_cell_volume   234.09
_cell_formula_units_Z   4
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
  Ti  Ti0  1  0.15  0.1  0.87  1.0
  Ti  Ti1  1  0.15  0.42  0.11  1.0
  Ti  Ti2  1  0.74  0.22  0.21  1.0
  Ti  Ti3  1  0.74  0.54  0.45  1.0
  Al  Al4  1  0.19  0.22  0.16  1.0
  Al  Al5  1  0.19  0.9  0.5  1.0
  Al  Al6  1  0.23  0.02  0.31  1.0
  Al  Al7  1  0.23  0.34  0.35  1.0
  Al  Al8  1  0.78  0.41  0.16  1.0
  Al  Al9  1  0.78  0.73  0.83  1.0
  Al  Al10  1  0.82  0.3  0.98  1.0
  Al  Al11  1  0.82  0.62  0.01  1.0
  Ni  Ni12  1  0.25  0.08  0.26  1.0
  Ni  Ni13  1  0.25  0.4  0.41  1.0
  Ni  Ni14  1  0.84  0.24  0.92  1.0
  Ni  Ni15  1  0.84  0.56  0.07  1.0

Ti Ti Ti Ti Al Al Al Al Al Al Al Al Ni Ni Ni Ni
Ti Ti Ti Ti Al Al Al Al Al Al Al Al Ni Ni Ni Ni 0 12 o o - 1 13 o o o 1 13 o o + 1 11 o o o 1 11 o o + 1 7 o o o 1 3 o o o 1 14 o o o 1 5 o o o 2 6 o o o 3 7 o o o 4 9 + o o 5 8 o + o 6 15 o o o 7 14 o o o 8 14 o o o 9 15 o o o 10 12 o o o 11 13 o o o 