data_TiAlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlNi2
_chemical_formula_sum   'Ti2 Al2 Ni4'
_cell_volume   110.86
_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  0.03  0.17  0.77  1.0
  Ti  Ti7  1  0.0  0.35  0.98  1.0
  Al  Al0  1  0.0  0.0  0.33  1.0
  Al  Al1  1  0.0  0.0  0.42  1.0
  Ni  Ni2  1  0.03  0.17  0.25  1.0
  Ni  Ni3  1  0.0  0.35  0.51  1.0
  Ni  Ni4  1  0.03  0.17  0.15  1.0
  Ni  Ni5  1  0.0  0.35  0.6  1.0

data_TiAlNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlNi2
_chemical_formula_sum   'Ti2 Al2 Ni4'
_cell_volume   110.86
_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  Ti0  1  0.0  0.35  0.98  1.0
  Ti  Ti1  1  0.03  0.17  0.77  1.0
  Al  Al2  1  0.0  0.0  0.33  1.0
  Al  Al3  1  0.0  0.0  0.42  1.0
  Ni  Ni4  1  0.0  0.35  0.51  1.0
  Ni  Ni5  1  0.0  0.35  0.6  1.0
  Ni  Ni6  1  0.03  0.17  0.15  1.0
  Ni  Ni7  1  0.03  0.17  0.25  1.0

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