data_Mg2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   8.43
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Cd
_chemical_formula_sum   'Mg4 Cd2'
_cell_volume   135.52
_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
  Mg  Mg2  1  0.0  0.75  0.0  1.0
  Mg  Mg3  1  0.61  0.96  0.49  1.0
  Mg  Mg4  1  0.62  0.47  0.49  1.0
  Mg  Mg5  1  0.23  0.68  0.0  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.62  0.21  0.49  1.0

data_Mg2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.97
_cell_length_c   8.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Cd
_chemical_formula_sum   'Mg4 Cd2'
_cell_volume   135.52
_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
  Mg  Mg0  1  0.38  0.51  0.53  1.0
  Mg  Mg1  1  0.39  0.51  0.04  1.0
  Mg  Mg2  1  0.77  0.0  0.32  1.0
  Mg  Mg3  1  1.0  0.0  0.25  1.0
  Cd  Cd4  1  0.0  0.0  0.0  1.0
  Cd  Cd5  1  0.38  0.51  0.79  1.0

Mg Mg Mg Mg Cd Cd
Mg Mg Mg Mg Cd Cd 0 3 o o o 0 4 o + o 1 5 o + o 2 5 o o o 