data_TiAl6Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   10.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl6Cu
_chemical_formula_sum   'Ti1 Al6 Cu1'
_cell_volume   147.26
_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  Ti7  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.86  0.86  0.55  1.0
  Al  Al1  1  0.86  0.86  0.05  1.0
  Al  Al2  1  0.0  0.86  0.59  1.0
  Al  Al3  1  0.86  0.0  0.59  1.0
  Al  Al4  1  0.0  0.86  0.02  1.0
  Al  Al5  1  0.86  0.0  0.02  1.0
  Cu  Cu6  1  0.0  0.0  0.3  1.0

data_TiAl6Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   10.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiAl6Cu
_chemical_formula_sum   'Ti2 Al12 Cu2'
_cell_volume   294.52
_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  2  0.0  0.0  0.0  1.0
  Al  Al1  4  0.43  0.43  0.02  1.0
  Al  Al2  4  0.43  0.43  0.59  1.0
  Al  Al3  2  0.36  0.5  0.05  1.0
  Al  Al4  2  0.36  0.5  0.55  1.0
  Cu  Cu5  2  0.0  0.0  0.3  1.0

Ti Al Al Al Al Al Al Cu