data_Ti3Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.92
_cell_length_b   8.92
_cell_length_c   8.92
_cell_angle_alpha   153.33
_cell_angle_beta   153.33
_cell_angle_gamma   38.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Cd
_chemical_formula_sum   'Ti6 Cd2'
_cell_volume   142.73
_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  0.06  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.09  1.0
  Ti  Ti4  1  0.0  0.0  0.78  1.0
  Ti  Ti5  1  0.0  0.06  0.22  1.0
  Ti  Ti6  1  0.06  0.0  0.22  1.0
  Ti  Ti7  1  0.06  0.0  0.0  1.0
  Cd  Cd0  1  0.0  0.0  0.33  1.0
  Cd  Cd1  1  0.0  0.0  0.54  1.0

data_Ti3Cd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   8.92
_cell_angle_alpha   90.0
_cell_angle_beta   109.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti3Cd
_chemical_formula_sum   'Ti12 Cd4'
_cell_volume   285.46
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.19  0.03  0.16  1.0
  Ti  Ti1  4  0.47  0.47  0.94  1.0
  Ti  Ti2  2  0.09  0.0  0.09  1.0
  Ti  Ti3  2  0.28  0.5  0.78  1.0
  Cd  Cd4  2  0.04  0.5  0.54  1.0
  Cd  Cd5  2  0.33  0.0  0.33  1.0

Ti Ti Ti Ti Ti Ti Cd Cd