data_Ti2Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.48
_cell_length_b   2.48
_cell_length_c   25.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Cu3
_chemical_formula_sum   'Ti4 Cu6'
_cell_volume   156.26
_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  Ti6  1  0.0  0.0  0.75  1.0
  Ti  Ti7  1  0.0  0.0  0.68  1.0
  Ti  Ti8  1  0.0  0.0  0.11  1.0
  Ti  Ti9  1  0.0  0.0  0.32  1.0
  Cu  Cu0  1  0.0  0.0  0.19  1.0
  Cu  Cu1  1  0.0  0.0  0.24  1.0
  Cu  Cu2  1  0.0  0.0  0.17  1.0
  Cu  Cu3  1  0.0  0.0  0.26  1.0
  Cu  Cu4  1  0.0  0.0  0.78  1.0
  Cu  Cu5  1  0.0  0.0  0.65  1.0

data_Ti2Cu3
_symmetry_space_group_name_H-M   P4/mmm
_cell_length_a   2.48
_cell_length_b   2.48
_cell_length_c   25.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   123
_chemical_formula_structural   Ti2Cu3
_chemical_formula_sum   'Ti4 Cu6'
_cell_volume   156.26
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, 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  0.0  0.0  0.11  1.0
  Ti  Ti1  2  0.0  0.0  0.47  1.0
  Cu  Cu2  2  0.0  0.0  0.03  1.0
  Cu  Cu3  2  0.0  0.0  0.05  1.0
  Cu  Cu4  2  0.0  0.0  0.43  1.0

Ti Ti Ti Ti Cu Cu Cu Cu Cu Cu