data_TiAl2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   133.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Ni
_chemical_formula_sum   'Ti2 Al4 Ni2'
_cell_volume   116.74
_cell_formula_units_Z   2
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  Ti6  1  0.99  0.37  0.57  1.0
  Ti  Ti7  1  0.99  0.63  0.72  1.0
  Al  Al0  1  0.99  0.64  0.28  1.0
  Al  Al1  1  0.99  0.36  0.42  1.0
  Al  Al2  1  0.99  0.64  0.87  1.0
  Al  Al3  1  0.99  0.36  0.01  1.0
  Ni  Ni4  1  0.99  0.13  0.72  1.0
  Ni  Ni5  1  0.99  0.87  0.57  1.0

data_TiAl2Ni
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.99
_cell_length_b   5.06
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.18
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiAl2Ni
_chemical_formula_sum   'Ti2 Al4 Ni2'
_cell_volume   116.74
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.37  0.87  0.57  1.0
  Al  Al1  2  0.36  0.86  0.13  1.0
  Al  Al2  2  0.36  0.86  0.72  1.0
  Ni  Ni3  2  0.13  0.63  0.43  1.0

Ti Ti Al Al Al Al Ni Ni