data_TiAl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   3.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   143.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl5
_chemical_formula_sum   'Ti1 Al5'
_cell_volume   99.23
_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  Ti5  1  0.27  0.0  0.6  1.0
  Al  Al0  1  0.27  0.73  0.0  1.0
  Al  Al1  1  0.27  0.46  0.6  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Al  Al3  1  0.27  0.54  0.6  1.0
  Al  Al4  1  0.27  0.27  0.0  1.0

data_TiAl5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.54
_cell_length_c   7.18
_cell_angle_alpha   108.43
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl5
_chemical_formula_sum   'Ti1 Al5'
_cell_volume   99.23
_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  0.61  0.0  0.27  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.0  0.73  0.0  1.0
  Al  Al3  1  0.0  0.27  0.54  1.0
  Al  Al4  1  0.61  0.46  0.73  1.0
  Al  Al5  1  0.61  0.54  0.81  1.0

Ti Al Al Al Al Al
Ti Al Al Al Al Al 0 5 o o o 0 5 o o + 0 3 o o o 0 3 o o + 0 1 o - o 0 1 o - + 1 4 o o - 1 4 o o o 1 2 o o - 2 4 o o o 3 5 o o o 