data_TiCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu2
_chemical_formula_sum   'Ti2 Cu4'
_cell_volume   96.62
_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  Ti4  1  0.87  0.08  0.98  1.0
  Ti  Ti5  1  0.0  0.16  0.99  1.0
  Cu  Cu0  1  0.87  0.08  0.35  1.0
  Cu  Cu1  1  0.0  0.16  0.33  1.0
  Cu  Cu2  1  0.0  0.16  0.62  1.0
  Cu  Cu3  1  0.87  0.08  0.64  1.0

data_TiCu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiCu2
_chemical_formula_sum   'Ti2 Cu4'
_cell_volume   96.62
_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  0.44  0.96  0.49  1.0
  Cu  Cu1  2  0.44  0.96  0.86  1.0
  Cu  Cu2  2  0.44  0.96  0.15  1.0

Ti Ti Cu Cu Cu Cu
Ti Ti Cu Cu Cu Cu 0 1 + o o 2 3 + o o 4 5 - o o 