data_Mg2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   9.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Cd
_chemical_formula_sum   'Mg8 Cd4'
_cell_volume   280.91
_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  0.0  0.0  0.0  1.0
  Mg  Mg5  1  0.0  0.0  0.83  1.0
  Mg  Mg6  1  0.0  0.7  0.24  1.0
  Mg  Mg7  1  0.58  0.17  0.24  1.0
  Mg  Mg8  1  0.47  0.85  0.41  1.0
  Mg  Mg9  1  0.42  0.17  0.24  1.0
  Mg  Mg10  1  0.32  0.85  0.41  1.0
  Mg  Mg11  1  0.9  0.32  0.41  1.0
  Cd  Cd0  1  0.0  0.35  0.64  1.0
  Cd  Cd1  1  0.0  0.35  0.18  1.0
  Cd  Cd2  1  0.9  0.67  0.47  1.0
  Cd  Cd3  1  0.9  0.67  0.01  1.0

data_Mg2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   9.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Cd
_chemical_formula_sum   'Mg8 Cd4'
_cell_volume   280.91
_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  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.83  1.0
  Mg  Mg2  1  0.0  0.7  0.24  1.0
  Mg  Mg3  1  0.32  0.85  0.41  1.0
  Mg  Mg4  1  0.42  0.17  0.24  1.0
  Mg  Mg5  1  0.47  0.85  0.41  1.0
  Mg  Mg6  1  0.58  0.17  0.24  1.0
  Mg  Mg7  1  0.9  0.32  0.41  1.0
  Cd  Cd8  1  0.0  0.35  0.18  1.0
  Cd  Cd9  1  0.0  0.35  0.64  1.0
  Cd  Cd10  1  0.9  0.67  0.01  1.0
  Cd  Cd11  1  0.9  0.67  0.47  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Cd Cd Cd Cd
Mg Mg Mg Mg Mg Mg Mg Mg Cd Cd Cd Cd 0 11 - - o 0 1 o o - 1 8 o o o 2 11 - o o 2 10 - o o 2 9 o o o 2 7 - o o 2 5 o + o 2 6 o o o 3 5 o o o 3 7 o o o 3 9 + o o 4 6 o o o 4 7 o + o 6 10 - o o 7 10 o o o 7 9 + o o 7 8 + o o 8 10 - o o 
Mg2Cd crystallizes in the triclinic P1 space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to one Mg(2), one Cd(2), and one Cd(4) atom. The Mg(1)-Mg(2) bond length is 1.67 Å. The Mg(1)-Cd(2) bond length is 2.68 Å. The Mg(1)-Cd(4) bond length is 1.68 Å. In the second Mg site, Mg(2) is bonded in a 3-coordinate geometry to one Mg(1), one Cd(1), and one Cd(4) atom. The Mg(2)-Cd(1) bond length is 2.68 Å. The Mg(2)-Cd(4) bond length is 2.45 Å. In the third Mg site, Mg(3) is bonded in a 3-coordinate geometry to one Cd(2), one Cd(3), and one Cd(4) atom. The Mg(3)-Cd(2) bond length is 2.13 Å. The Mg(3)-Cd(3) bond length is 2.28 Å. The Mg(3)-Cd(4) bond length is 2.28 Å. In the fourth Mg site, Mg(4) is bonded in a distorted bent 150 degrees geometry to one Mg(6) and one Cd(2) atom. The Mg(4)-Mg(6) bond length is 0.87 Å. The Mg(4)-Cd(2) bond length is 2.21 Å. In the fifth Mg site, Mg(5) is bonded in a distorted single-bond geometry to one Mg(7) and one Cd(3) atom. The Mg(5)-Mg(7) bond length is 0.87 Å. The Mg(5)-Cd(3) bond length is 3.15 Å. In the sixth Mg site, Mg(6) is bonded in a distorted single-bond geometry to one Mg(4) atom. In the seventh Mg site, Mg(7) is bonded in a distorted bent 150 degrees geometry to one Mg(5) and one Cd(3) atom. The Mg(7)-Cd(3) bond length is 2.21 Å. In the eighth Mg site, Mg(8) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(2), and one Cd(3) atom. The Mg(8)-Cd(1) bond length is 2.28 Å. The Mg(8)-Cd(2) bond length is 2.28 Å. The Mg(8)-Cd(3) bond length is 2.13 Å. There are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 2-coordinate geometry to one Mg(2) and one Mg(8) atom. In the second Cd site, Cd(2) is bonded in a 4-coordinate geometry to one Mg(1), one Mg(3), one Mg(4), and one Mg(8) atom. In the third Cd site, Cd(3) is bonded in a 4-coordinate geometry to one Mg(3), one Mg(5), one Mg(7), and one Mg(8) atom. In the fourth Cd site, Cd(4) is bonded in a distorted L-shaped geometry to one Mg(1), one Mg(2), and one Mg(3) atom.