data_TiAlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   148.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlNi2
_chemical_formula_sum   'Ti2 Al2 Ni4'
_cell_volume   107.32
_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  0.52  0.27  0.66  1.0
  Ti  Ti7  1  0.52  0.73  0.97  1.0
  Al  Al0  1  0.52  0.63  0.97  1.0
  Al  Al1  1  0.52  0.37  0.66  1.0
  Ni  Ni2  1  0.52  0.07  0.33  1.0
  Ni  Ni3  1  0.52  0.93  0.64  1.0
  Ni  Ni4  1  0.52  0.07  0.99  1.0
  Ni  Ni5  1  0.52  0.93  0.3  1.0

data_TiAlNi2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.04
_cell_length_b   5.54
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.91
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiAlNi2
_chemical_formula_sum   'Ti2 Al2 Ni4'
_cell_volume   107.32
_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  0.27  0.77  0.66  1.0
  Al  Al1  2  0.37  0.87  0.66  1.0
  Ni  Ni2  2  0.07  0.57  0.33  1.0
  Ni  Ni3  2  0.07  0.57  0.99  1.0

Ti Ti Al Al Ni Ni Ni Ni
Ti Ti Al Al Ni Ni Ni Ni 0 3 o o o 0 5 o - o 0 6 o o o 1 2 o o o 1 5 o o o 1 6 o + o 2 6 o + o 3 5 o - o 4 7 o - o 4 5 o - o 4 6 o o - 5 6 o + o 5 7 o o o 6 7 o - + 