data_Ti2AlCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   2.69
_cell_length_c   15.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlCu4
_chemical_formula_sum   'Ti2 Al1 Cu4'
_cell_volume   100.18
_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  0.55  0.26  1.0
  Ti  Ti6  1  0.35  0.78  0.71  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.55  0.96  1.0
  Cu  Cu2  1  0.35  0.78  0.02  1.0
  Cu  Cu3  1  0.0  0.55  0.84  1.0
  Cu  Cu4  1  0.35  0.78  0.13  1.0

data_Ti2AlCu4
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   2.69
_cell_length_c   15.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlCu4
_chemical_formula_sum   'Ti2 Al1 Cu4'
_cell_volume   100.18
_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  0.55  0.26  1.0
  Ti  Ti1  1  0.35  0.78  0.71  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  -0.0  0.55  0.84  1.0
  Cu  Cu4  1  -0.0  0.55  0.96  1.0
  Cu  Cu5  1  0.35  0.78  0.02  1.0
  Cu  Cu6  1  0.35  0.78  0.13  1.0

Ti Ti Al Cu Cu Cu Cu