data_Ti2AlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   139.25
_cell_angle_beta   130.83
_cell_angle_gamma   65.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlNi
_chemical_formula_sum   'Ti2 Al1 Ni1'
_cell_volume   58.8
_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  Ti2  1  0.0  0.06  0.93  1.0
  Ti  Ti3  1  0.72  0.0  0.22  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.15  1.0

data_Ti2AlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.11
_cell_length_c   4.94
_cell_angle_alpha   114.59
_cell_angle_beta   110.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlNi
_chemical_formula_sum   'Ti2 Al1 Ni1'
_cell_volume   58.8
_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  0.0  0.22  0.5  1.0
  Ti  Ti1  1  0.94  0.87  0.87  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.15  0.15  1.0

Ti Ti Al Ni