data_Ti2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59
_cell_length_b   8.59
_cell_length_c   8.59
_cell_angle_alpha   160.86
_cell_angle_beta   153.16
_cell_angle_gamma   33.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Cu
_chemical_formula_sum   'Ti4 Cu2'
_cell_volume   93.78
_cell_formula_units_Z   2
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  Ti2  1  0.0  1.0  0.8  1.0
  Ti  Ti3  1  0.0  1.0  0.09  1.0
  Ti  Ti4  1  0.43  1.0  0.14  1.0
  Ti  Ti5  1  0.43  1.0  0.44  1.0
  Cu  Cu0  1  0.0  1.0  0.02  1.0
  Cu  Cu1  1  0.43  1.0  0.21  1.0

data_Ti2Cu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.86
_cell_length_b   3.99
_cell_length_c   8.59
_cell_angle_alpha   103.42
_cell_angle_beta   99.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti2Cu
_chemical_formula_sum   'Ti4 Cu2'
_cell_volume   93.78
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.1  0.82  0.1  1.0
  Ti  Ti1  2  0.19  0.48  0.19  1.0
  Cu  Cu2  2  0.12  0.41  0.12  1.0

Ti Ti Ti Ti Cu Cu