data_TiAl3Cu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   3.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3Cu2
_chemical_formula_sum   'Ti1 Al3 Cu2'
_cell_volume   90.71
_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  Ti5  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.29  0.23  0.97  1.0
  Al  Al1  1  0.58  0.0  0.97  1.0
  Al  Al2  1  0.71  0.23  0.97  1.0
  Cu  Cu3  1  0.0  0.97  0.0  1.0
  Cu  Cu4  1  0.58  0.49  0.0  1.0

data_TiAl3Cu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3Cu2
_chemical_formula_sum   'Ti1 Al3 Cu2'
_cell_volume   90.71
_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  0.0  1.0
  Al  Al1  1  0.97  0.29  0.23  1.0
  Al  Al2  1  0.97  0.58  0.0  1.0
  Al  Al3  1  0.97  0.71  0.23  1.0
  Cu  Cu4  1  0.0  0.0  0.97  1.0
  Cu  Cu5  1  0.0  0.58  0.49  1.0

Ti Al Al Al Cu Cu