data_Ti2AlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   147.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlNi
_chemical_formula_sum   'Ti4 Al2 Ni2'
_cell_volume   119.8
_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  Ti4  1  0.43  0.66  0.02  1.0
  Ti  Ti5  1  0.43  0.34  0.3  1.0
  Ti  Ti6  1  0.43  0.66  0.27  1.0
  Ti  Ti7  1  0.43  0.34  0.55  1.0
  Al  Al0  1  0.43  0.47  0.14  1.0
  Al  Al1  1  0.43  0.53  0.42  1.0
  Ni  Ni2  1  0.43  0.25  0.14  1.0
  Ni  Ni3  1  0.43  0.75  0.42  1.0

data_Ti2AlNi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.86
_cell_length_b   5.09
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.3
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti2AlNi
_chemical_formula_sum   'Ti4 Al2 Ni2'
_cell_volume   119.8
_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  0.34  0.34  0.73  1.0
  Ti  Ti1  2  0.34  0.34  0.98  1.0
  Al  Al2  2  0.47  0.47  0.14  1.0
  Ni  Ni3  2  0.25  0.25  0.14  1.0

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