data_MgCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCd
_chemical_formula_sum   'Mg4 Cd4'
_cell_volume   177.45
_cell_formula_units_Z   4
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  Mg4  1  0.56  0.56  0.56  1.0
  Mg  Mg5  1  0.25  0.06  0.37  1.0
  Mg  Mg6  1  0.06  0.37  0.25  1.0
  Mg  Mg7  1  0.37  0.25  0.06  1.0
  Cd  Cd0  1  0.27  0.27  0.27  1.0
  Cd  Cd1  1  0.54  0.35  0.08  1.0
  Cd  Cd2  1  0.35  0.08  0.54  1.0
  Cd  Cd3  1  0.08  0.54  0.35  1.0

data_MgCd
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.95
_cell_length_b   7.95
_cell_length_c   9.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   MgCd
_chemical_formula_sum   'Mg12 Cd12'
_cell_volume   532.35
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.02  0.86  0.23  1.0
  Mg  Mg1  3  0.0  0.0  0.56  1.0
  Cd  Cd2  9  0.03  0.78  0.32  1.0
  Cd  Cd3  3  0.0  0.0  0.27  1.0

Mg Mg Mg Mg Cd Cd Cd Cd
Mg Mg Mg Mg Cd Cd Cd Cd 0 7 o o o 0 7 + o o 0 6 o o o 0 6 o + o 0 5 o o o 0 5 o o + 0 4 o o o 0 3 o o o 0 3 o o + 0 2 o o o 0 2 + o o 0 1 o o o 0 1 o + o 1 4 o o o 1 6 o o o 2 4 o o o 2 7 o o o 3 4 o o o 3 5 o o o 
MgCd crystallizes in the trigonal R3 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 7-coordinate geometry to one Cd(1) and six equivalent Cd(2) atoms. The Mg(1)-Cd(1) bond length is 2.87 Å. There are three shorter (2.96 Å) and three longer (3.12 Å) Mg(1)-Cd(2) bond lengths. In the second Mg site, Mg(2) is bonded in a distorted water-like geometry to one Cd(1) and one Cd(2) atom. The Mg(2)-Cd(1) bond length is 1.30 Å. The Mg(2)-Cd(2) bond length is 1.15 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a trigonal non-coplanar geometry to one Mg(1) and three equivalent Mg(2) atoms. In the second Cd site, Cd(2) is bonded in a single-bond geometry to one Mg(2) and two equivalent Mg(1) atoms.