data_TiAl6Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl6Ni
_chemical_formula_sum   'Ti1 Al6 Ni1'
_cell_volume   135.16
_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  Ti7  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.94  0.94  0.22  1.0
  Al  Al1  1  0.94  0.94  0.75  1.0
  Al  Al2  1  0.0  0.94  0.06  1.0
  Al  Al3  1  0.94  0.0  0.06  1.0
  Al  Al4  1  0.0  0.94  0.91  1.0
  Al  Al5  1  0.94  0.0  0.91  1.0
  Ni  Ni6  1  0.0  0.0  0.49  1.0

data_TiAl6Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiAl6Ni
_chemical_formula_sum   'Ti2 Al12 Ni2'
_cell_volume   270.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Al  Al1  4  0.47  0.47  0.06  1.0
  Al  Al2  4  0.47  0.47  0.91  1.0
  Al  Al3  2  0.44  0.5  0.22  1.0
  Al  Al4  2  0.44  0.5  0.75  1.0
  Ni  Ni5  2  0.0  0.0  0.49  1.0

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