data_CaCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCd
_chemical_formula_sum   'Ca2 Cd2'
_cell_volume   118.78
_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
  Ca  Ca0  1  0.58  0.33  0.52  1.0
  Ca  Ca1  1  0.58  0.67  0.14  1.0
  Cd  Cd2  1  0.58  0.33  0.15  1.0
  Cd  Cd3  1  0.58  0.67  0.51  1.0

data_CaCd
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   CaCd
_chemical_formula_sum   'Ca2 Cd2'
_cell_volume   118.84
_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
  Ca  Ca0  2  0.33  0.0  0.19  1.0
  Cd  Cd1  2  0.33  0.0  0.82  1.0

Ca Ca Cd Cd