data_Mg5Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   7.44
_cell_angle_alpha   104.94
_cell_angle_beta   104.94
_cell_angle_gamma   31.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Cd
_chemical_formula_sum   'Mg5 Cd1'
_cell_volume   134.41
_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
  Mg  Mg1  1  0.98  0.0  0.98  1.0
  Mg  Mg2  1  0.08  0.0  0.38  1.0
  Mg  Mg3  1  0.43  0.0  0.38  1.0
  Mg  Mg4  1  0.56  0.0  0.81  1.0
  Mg  Mg5  1  0.49  0.0  0.77  1.0
  Cd  Cd0  1  0.62  0.0  0.17  1.0

data_Mg5Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   6.03
_cell_length_c   7.44
_cell_angle_alpha   104.94
_cell_angle_beta   90.0
_cell_angle_gamma   105.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Cd
_chemical_formula_sum   'Mg5 Cd1'
_cell_volume   134.41
_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
  Mg  Mg0  1  0.0  0.02  0.02  1.0
  Mg  Mg1  1  0.0  0.44  0.19  1.0
  Mg  Mg2  1  0.0  0.51  0.23  1.0
  Mg  Mg3  1  0.0  0.57  0.62  1.0
  Mg  Mg4  1  0.0  0.92  0.62  1.0
  Cd  Cd5  1  0.0  0.38  0.83  1.0

Mg Mg Mg Mg Mg Cd