data_Ti8Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.07
_cell_length_b   8.07
_cell_length_c   8.07
_cell_angle_alpha   91.22
_cell_angle_beta   91.22
_cell_angle_gamma   163.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti8Cd
_chemical_formula_sum   'Ti8 Cd1'
_cell_volume   149.87
_cell_formula_units_Z   1
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  Ti1  1  0.78  0.0  0.0  1.0
  Ti  Ti2  1  0.51  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.78  0.0  1.0
  Ti  Ti4  1  0.75  0.75  0.0  1.0
  Ti  Ti5  1  0.89  0.11  0.18  1.0
  Ti  Ti6  1  0.0  0.51  0.0  1.0
  Ti  Ti7  1  0.11  0.89  0.18  1.0
  Ti  Ti8  1  0.89  0.89  0.18  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0

data_Ti8Cd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.35
_cell_length_b   15.96
_cell_length_c   8.07
_cell_angle_alpha   90.0
_cell_angle_beta   98.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti8Cd
_chemical_formula_sum   'Ti16 Cd2'
_cell_volume   299.75
_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  '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  0.11  0.11  0.0  1.0
  Ti  Ti1  4  0.18  0.11  0.18  1.0
  Ti  Ti2  4  0.25  0.25  0.0  1.0
  Ti  Ti3  2  0.25  0.0  -0.0  1.0
  Ti  Ti4  2  0.29  0.0  0.18  1.0
  Cd  Cd5  2  0.0  0.0  0.0  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Cd
Ti Ti Ti Ti Ti Ti Ti Ti Cd 0 4 o o o 1 5 o - o 1 5 + o o 2 6 o o o 3 8 + + o 3 7 o o o 7 8 + + o 