data_Sr2TiCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TiCd
_chemical_formula_sum   'Sr2 Ti1 Cd1'
_cell_volume   130.1
_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
  Sr  Sr1  1  0.88  0.88  0.81  1.0
  Sr  Sr2  1  0.88  0.88  0.36  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.0  0.0  0.58  1.0

data_Sr2TiCd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2TiCd
_chemical_formula_sum   'Sr4 Ti2 Cd2'
_cell_volume   260.19
_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
  Sr  Sr0  2  0.38  0.5  0.36  1.0
  Sr  Sr1  2  0.38  0.5  0.81  1.0
  Ti  Ti2  2  0.0  0.0  0.0  1.0
  Cd  Cd3  2  0.0  0.0  0.58  1.0

Sr Sr Ti Cd
Sr Sr Ti Cd 0 3 + + o 0 2 + + + 1 3 + + o 