data_TiCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   3.02
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCd
_chemical_formula_sum   'Ti2 Cd2'
_cell_volume   75.56
_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  0.59  0.0  0.43  1.0
  Ti  Ti3  1  0.2  0.0  0.8  1.0
  Cd  Cd0  1  0.59  0.51  0.75  1.0
  Cd  Cd1  1  0.2  0.51  0.47  1.0

data_TiCd
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   4.79
_cell_length_b   3.02
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   TiCd
_chemical_formula_sum   'Ti2 Cd2'
_cell_volume   75.56
_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, y, -z'
  4  '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  Ti0  2  0.2  0.0  0.31  1.0
  Cd  Cd1  2  0.2  0.5  0.64  1.0

Ti Ti Cd Cd