data_Ti7Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.78
_cell_angle_alpha   105.14
_cell_angle_beta   105.14
_cell_angle_gamma   53.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti7Al
_chemical_formula_sum   'Ti7 Al1'
_cell_volume   136.54
_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  0.67  0.0  0.15  1.0
  Ti  Ti2  1  0.15  0.0  0.76  1.0
  Ti  Ti3  1  0.51  0.0  0.38  1.0
  Ti  Ti4  1  0.19  0.17  0.69  1.0
  Ti  Ti5  1  0.99  0.17  0.84  1.0
  Ti  Ti6  1  0.35  0.17  0.45  1.0
  Ti  Ti7  1  0.83  0.17  0.07  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Ti7Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.01
_cell_length_b   5.53
_cell_length_c   5.78
_cell_angle_alpha   105.14
_cell_angle_beta   90.0
_cell_angle_gamma   116.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti7Al
_chemical_formula_sum   'Ti7 Al1'
_cell_volume   136.54
_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  0.33  0.85  1.0
  Ti  Ti1  1  0.0  0.49  0.62  1.0
  Ti  Ti2  1  0.0  0.85  0.24  1.0
  Ti  Ti3  1  0.83  0.64  0.31  1.0
  Ti  Ti4  1  0.83  0.85  0.16  1.0
  Ti  Ti5  1  0.83  0.0  0.93  1.0
  Ti  Ti6  1  0.83  0.49  0.55  1.0
  Al  Al7  1  0.0  0.0  0.0  1.0

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