data_TiAlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56
_cell_length_b   8.56
_cell_length_c   8.56
_cell_angle_alpha   33.4
_cell_angle_beta   33.4
_cell_angle_gamma   33.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlNi2
_chemical_formula_sum   'Ti3 Al3 Ni6'
_cell_volume   169.11
_cell_formula_units_Z   3
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  Ti9  1  0.0  0.0  0.96  1.0
  Ti  Ti10  1  0.0  0.0  0.26  1.0
  Ti  Ti11  1  0.0  0.0  0.11  1.0
  Al  Al0  1  0.0  0.0  0.98  1.0
  Al  Al1  1  0.0  0.0  0.23  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.72  0.74  0.98  1.0
  Ni  Ni4  1  0.28  0.74  0.98  1.0
  Ni  Ni5  1  0.0  0.52  0.98  1.0
  Ni  Ni6  1  0.28  0.26  0.24  1.0
  Ni  Ni7  1  0.0  0.48  0.24  1.0
  Ni  Ni8  1  0.72  0.26  0.24  1.0

data_TiAlNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   8.56
_cell_angle_alpha   73.3
_cell_angle_beta   73.3
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlNi2
_chemical_formula_sum   'Ti3 Al3 Ni6'
_cell_volume   169.11
_cell_formula_units_Z   3
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  0.04  0.96  1.0
  Ti  Ti1  1  0.0  0.74  0.26  1.0
  Ti  Ti2  1  0.0  0.89  0.11  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0
  Al  Al4  1  0.0  0.02  0.98  1.0
  Al  Al5  1  0.0  0.77  0.23  1.0
  Ni  Ni6  1  0.26  0.02  0.0  1.0
  Ni  Ni7  1  0.26  0.02  0.43  1.0
  Ni  Ni8  1  0.48  0.02  0.49  1.0
  Ni  Ni9  1  0.52  0.76  0.72  1.0
  Ni  Ni10  1  0.74  0.76  0.21  1.0
  Ni  Ni11  1  0.74  0.76  0.78  1.0

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