data_TiAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   3.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlCu
_chemical_formula_sum   'Ti3 Al3 Cu3'
_cell_volume   140.98
_cell_formula_units_Z   3
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  Ti6  1  0.67  0.0  0.92  1.0
  Ti  Ti7  1  0.17  0.45  0.92  1.0
  Ti  Ti8  1  0.42  0.19  0.92  1.0
  Al  Al0  1  0.87  0.0  0.0  1.0
  Al  Al1  1  0.07  0.35  0.0  1.0
  Al  Al2  1  0.32  0.28  0.0  1.0
  Cu  Cu3  1  0.0  0.75  0.92  1.0
  Cu  Cu4  1  0.25  0.88  0.92  1.0
  Cu  Cu5  1  0.0  0.0  0.0  1.0

data_TiAlCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlCu
_chemical_formula_sum   'Ti3 Al3 Cu3'
_cell_volume   140.98
_cell_formula_units_Z   3
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  0.92  0.17  0.45  1.0
  Ti  Ti1  1  0.92  0.42  0.19  1.0
  Ti  Ti2  1  0.92  0.67  0.0  1.0
  Al  Al3  1  0.0  0.07  0.35  1.0
  Al  Al4  1  0.0  0.32  0.28  1.0
  Al  Al5  1  0.0  0.87  0.0  1.0
  Cu  Cu6  1  0.0  0.0  0.0  1.0
  Cu  Cu7  1  0.92  0.0  0.75  1.0
  Cu  Cu8  1  0.92  0.25  0.88  1.0

Ti Ti Ti Al Al Al Cu Cu Cu
Ti Ti Ti Al Al Al Cu Cu Cu 0 3 o o + 1 4 o o + 2 5 o o + 3 8 + o o 6 8 o + + 6 7 o o o 