data_Ti2Al4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   16.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Al4Ni
_chemical_formula_sum   'Ti2 Al4 Ni1'
_cell_volume   112.68
_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
  Ti  Ti5  1  0.0  0.64  0.47  1.0
  Ti  Ti6  1  0.42  0.82  0.65  1.0
  Al  Al0  1  0.0  0.64  0.92  1.0
  Al  Al1  1  0.42  0.82  0.2  1.0
  Al  Al2  1  0.0  0.64  0.23  1.0
  Al  Al3  1  0.42  0.82  0.89  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0

data_Ti2Al4Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   16.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Al4Ni
_chemical_formula_sum   'Ti2 Al4 Ni1'
_cell_volume   112.68
_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
  Ti  Ti0  1  0.0  0.64  0.47  1.0
  Ti  Ti1  1  0.42  0.82  0.65  1.0
  Al  Al2  1  0.0  0.64  0.23  1.0
  Al  Al3  1  0.0  0.64  0.92  1.0
  Al  Al4  1  0.42  0.82  0.2  1.0
  Al  Al5  1  0.42  0.82  0.89  1.0
  Ni  Ni6  1  0.0  0.0  0.0  1.0

Ti Ti Al Al Al Al Ni
Ti Ti Al Al Al Al Ni 0 0 + + o 0 0 o + o 0 0 + o o 0 1 o o o 1 1 + + o 1 1 o + o 1 1 + o o 2 5 o o o 2 6 o + + 3 4 o o o 