data_TiAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   4.25
_cell_length_c   7.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlNi
_chemical_formula_sum   'Ti4 Al4 Ni4'
_cell_volume   166.55
_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  Ti8  1  0.24  0.06  0.75  1.0
  Ti  Ti9  1  0.42  0.19  0.07  1.0
  Ti  Ti10  1  0.08  0.19  0.62  1.0
  Ti  Ti11  1  0.9  0.06  0.3  1.0
  Al  Al0  1  0.03  0.06  0.9  1.0
  Al  Al1  1  0.63  0.19  0.58  1.0
  Al  Al2  1  0.29  0.19  0.46  1.0
  Al  Al3  1  0.69  0.06  0.78  1.0
  Ni  Ni4  1  0.97  0.06  0.76  1.0
  Ni  Ni5  1  0.01  0.19  0.07  1.0
  Ni  Ni6  1  0.35  0.19  0.61  1.0
  Ni  Ni7  1  0.31  0.06  0.29  1.0

data_TiAlNi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.25
_cell_length_b   5.32
_cell_length_c   7.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiAlNi
_chemical_formula_sum   'Ti4 Al4 Ni4'
_cell_volume   166.55
_cell_formula_units_Z   4
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  0.44  0.58  0.07  1.0
  Ti  Ti1  2  0.44  0.24  0.62  1.0
  Al  Al2  2  0.44  0.37  0.22  1.0
  Al  Al3  2  0.44  0.03  0.1  1.0
  Ni  Ni4  2  0.44  0.31  0.07  1.0
  Ni  Ni5  2  0.44  0.65  0.61  1.0

Ti Ti Ti Ti Al Al Al Al Ni Ni Ni Ni