data_AcCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   3.96
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcCd
_chemical_formula_sum   'Ac2 Cd2'
_cell_volume   133.12
_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
  Ac  Ac0  1  0.45  0.98  0.38  1.0
  Ac  Ac1  1  0.34  0.98  0.43  1.0
  Cd  Cd2  1  0.34  0.0  0.56  1.0
  Cd  Cd3  1  0.45  0.0  0.24  1.0

data_AcCd
_symmetry_space_group_name_H-M   P2
_cell_length_a   5.79
_cell_length_b   3.96
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   AcCd
_chemical_formula_sum   'Ac2 Cd2'
_cell_volume   133.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ac  Ac0  2  0.05  0.98  0.98  1.0
  Cd  Cd1  2  0.05  0.0  0.84  1.0

Ac Ac Cd Cd
Ac Ac Cd Cd 0 1 o o o 0 3 o + o 1 2 o + o 