data_Ti6Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   95.22
_cell_angle_beta   95.22
_cell_angle_gamma   50.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti6Al
_chemical_formula_sum   'Ti6 Al1'
_cell_volume   119.04
_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  Ti1  1  0.7  0.0  0.76  1.0
  Ti  Ti2  1  0.4  0.0  0.53  1.0
  Ti  Ti3  1  0.1  0.0  0.29  1.0
  Ti  Ti4  1  0.08  0.0  0.05  1.0
  Ti  Ti5  1  0.78  0.0  0.82  1.0
  Ti  Ti6  1  0.48  0.0  0.58  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Ti6Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.58
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   95.22
_cell_angle_beta   90.0
_cell_angle_gamma   115.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti6Al
_chemical_formula_sum   'Ti6 Al1'
_cell_volume   119.04
_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  0.18  1.0
  Ti  Ti1  1  0.0  0.3  0.24  1.0
  Ti  Ti2  1  0.0  0.52  0.42  1.0
  Ti  Ti3  1  0.0  0.6  0.47  1.0
  Ti  Ti4  1  0.0  0.9  0.71  1.0
  Ti  Ti5  1  0.0  0.92  0.95  1.0
  Al  Al6  1  0.0  0.0  0.0  1.0

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