data_TiAlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   136.55
_cell_angle_beta   131.23
_cell_angle_gamma   67.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlNi2
_chemical_formula_sum   'Ti1 Al1 Ni2'
_cell_volume   51.92
_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  Ti3  1  0.73  0.0  0.86  1.0
  Al  Al0  1  0.0  0.0  0.87  1.0
  Ni  Ni1  1  0.0  0.93  0.87  1.0
  Ni  Ni2  1  0.0  0.0  0.95  1.0

data_TiAlNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   3.86
_cell_length_c   4.67
_cell_angle_alpha   114.38
_cell_angle_beta   111.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlNi2
_chemical_formula_sum   'Ti1 Al1 Ni2'
_cell_volume   51.92
_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  0.87  0.14  0.87  1.0
  Al  Al1  1  0.13  0.13  0.13  1.0
  Ni  Ni2  1  0.05  0.05  0.05  1.0
  Ni  Ni3  1  0.13  0.06  0.06  1.0

Ti Al Ni Ni
Ti Al Ni Ni 0 2 + - o 0 3 + o o 0 1 + o o 1 2 o - o 1 3 o o o 2 3 o + o 