data_Ti7Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.58
_cell_length_b   9.58
_cell_length_c   2.81
_cell_angle_alpha   95.6
_cell_angle_beta   95.6
_cell_angle_gamma   145.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti7Al
_chemical_formula_sum   'Ti7 Al1'
_cell_volume   136.05
_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  0.94  0.29  0.32  1.0
  Ti  Ti2  1  0.81  0.58  0.0  1.0
  Ti  Ti3  1  0.94  0.71  0.32  1.0
  Ti  Ti4  1  0.81  0.0  0.0  1.0
  Ti  Ti5  1  0.74  0.29  0.32  1.0
  Ti  Ti6  1  0.81  0.42  0.0  1.0
  Ti  Ti7  1  0.74  0.71  0.32  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   2.81
_cell_length_b   5.37
_cell_length_c   9.58
_cell_angle_alpha   104.76
_cell_angle_beta   95.6
_cell_angle_gamma   100.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti7Al
_chemical_formula_sum   'Ti7 Al1'
_cell_volume   136.05
_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  0.0  0.81  1.0
  Ti  Ti1  1  0.03  0.71  0.45  1.0
  Ti  Ti2  1  0.03  0.71  0.64  1.0
  Ti  Ti3  1  0.42  0.42  0.22  1.0
  Ti  Ti4  1  0.58  0.58  0.39  1.0
  Ti  Ti5  1  0.61  0.29  0.03  1.0
  Ti  Ti6  1  0.61  0.29  0.23  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 4 o o o 0 3 o o o 1 2 o o o 1 5 o o o 1 6 o o o 2 6 o o o 3 7 + o o 4 5 o o o 6 7 + + o 6 7 + + + 