data_Ti3Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   9.67
_cell_length_c   6.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Cd
_chemical_formula_sum   'Ti12 Cd4'
_cell_volume   291.1
_cell_formula_units_Z   4
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  0.56  0.42  0.18  1.0
  Ti  Ti5  1  0.2  0.63  0.25  1.0
  Ti  Ti6  1  0.2  0.87  0.25  1.0
  Ti  Ti7  1  0.3  0.8  0.26  1.0
  Ti  Ti8  1  0.3  0.04  0.26  1.0
  Ti  Ti9  1  0.96  0.25  0.18  1.0
  Ti  Ti10  1  0.05  0.42  0.83  1.0
  Ti  Ti11  1  0.71  0.63  0.75  1.0
  Ti  Ti12  1  0.71  0.87  0.75  1.0
  Ti  Ti13  1  0.81  0.8  0.75  1.0
  Ti  Ti14  1  0.81  0.04  0.75  1.0
  Ti  Ti15  1  0.46  0.25  0.83  1.0
  Cd  Cd0  1  0.5  0.25  0.78  1.0
  Cd  Cd1  1  0.01  0.42  0.77  1.0
  Cd  Cd2  1  0.01  0.25  0.23  1.0
  Cd  Cd3  1  0.51  0.42  0.23  1.0

data_Ti3Cd
_symmetry_space_group_name_H-M   P2/c
_cell_length_a   9.67
_cell_length_b   6.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   13
_chemical_formula_structural   Ti3Cd
_chemical_formula_sum   'Ti12 Cd4'
_cell_volume   291.1
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z+1/2'
  4  'x, -y, z+1/2'
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  4  0.04  0.25  0.2  1.0
  Ti  Ti1  4  0.2  0.25  0.3  1.0
  Ti  Ti2  4  0.42  0.18  0.95  1.0
  Cd  Cd3  4  0.42  0.22  1.0  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Cd Cd Cd Cd