data_TiAlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   2.69
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   110.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlCu2
_chemical_formula_sum   'Ti1 Al1 Cu2'
_cell_volume   58.48
_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  Ti3  1  0.12  0.34  0.31  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.47  0.0  0.31  1.0
  Cu  Cu2  1  0.35  0.34  0.0  1.0

data_TiAlCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.7
_cell_length_c   4.95
_cell_angle_alpha   110.85
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlCu2
_chemical_formula_sum   'Ti1 Al1 Cu2'
_cell_volume   58.48
_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  0.66  0.88  0.69  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.53  0.69  1.0
  Cu  Cu3  1  0.66  0.65  -0.0  1.0

Ti Al Cu Cu