data_Ti6AlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   9.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti6AlCu
_chemical_formula_sum   'Ti6 Al1 Cu1'
_cell_volume   143.09
_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  Ti2  1  0.93  0.93  0.1  1.0
  Ti  Ti3  1  0.93  0.93  0.51  1.0
  Ti  Ti4  1  0.0  0.93  0.09  1.0
  Ti  Ti5  1  0.93  0.0  0.09  1.0
  Ti  Ti6  1  0.0  0.93  0.52  1.0
  Ti  Ti7  1  0.93  0.0  0.52  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.8  1.0

data_Ti6AlCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   9.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti6AlCu
_chemical_formula_sum   'Ti12 Al2 Cu2'
_cell_volume   286.17
_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  4  0.46  0.46  0.09  1.0
  Ti  Ti1  4  0.46  0.46  0.52  1.0
  Ti  Ti2  2  0.43  0.5  0.1  1.0
  Ti  Ti3  2  0.43  0.5  0.51  1.0
  Al  Al4  2  0.0  0.0  0.0  1.0
  Cu  Cu5  2  0.0  0.0  0.8  1.0

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