data_MnCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCd2
_chemical_formula_sum   'Mn4 Cd8'
_cell_volume   233.55
_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
  Mn  Mn8  1  0.0  0.0  0.0  1.0
  Mn  Mn9  1  0.0  0.08  0.08  1.0
  Mn  Mn10  1  0.08  0.0  0.08  1.0
  Mn  Mn11  1  0.08  0.08  0.0  1.0
  Cd  Cd0  1  0.41  0.49  0.75  1.0
  Cd  Cd1  1  0.41  0.75  0.67  1.0
  Cd  Cd2  1  0.67  0.41  0.75  1.0
  Cd  Cd3  1  0.67  0.67  0.67  1.0
  Cd  Cd4  1  0.49  0.49  0.49  1.0
  Cd  Cd5  1  0.49  0.75  0.41  1.0
  Cd  Cd6  1  0.75  0.41  0.49  1.0
  Cd  Cd7  1  0.75  0.67  0.41  1.0

data_MnCd2
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.71
_cell_length_b   8.71
_cell_length_c   10.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   MnCd2
_chemical_formula_sum   'Mn12 Cd24'
_cell_volume   700.64
_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
  Mn  Mn0  9  0.03  0.05  0.05  1.0
  Mn  Mn1  3  0.0  0.0  0.0  1.0
  Cd  Cd2  9  0.06  0.86  0.61  1.0
  Cd  Cd3  9  0.19  0.47  0.22  1.0
  Cd  Cd4  3  0.0  0.0  0.49  1.0
  Cd  Cd5  3  0.0  0.0  0.67  1.0

Mn Mn Mn Mn Cd Cd Cd Cd Cd Cd Cd Cd
Mn Mn Mn Mn Cd Cd Cd Cd Cd Cd Cd Cd 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 4 6 o o o 4 8 o o o 4 5 o o o 4 7 o o o 5 7 o o o 5 9 o o o 5 8 o o o 6 10 o o o 6 7 o o o 6 8 o o o 7 8 o o o 7 9 o o o 7 10 o o o 7 11 o o o 8 10 o o o 8 11 o o o 8 9 o o o 9 11 o o o 10 11 o o o 
MnCd2 crystallizes in the trigonal R3 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to three equivalent Mn(2) and one Cd(3) atom. All Mn(1)-Mn(2) bond lengths are 0.69 Å. The Mn(1)-Cd(3) bond length is 3.51 Å. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one Mn(1), two equivalent Mn(2), and one Cd(1) atom. Both Mn(2)-Mn(2) bond lengths are 0.69 Å. The Mn(2)-Cd(1) bond length is 3.58 Å. There are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 5-coordinate geometry to one Mn(2), one Cd(3), one Cd(4), and two equivalent Cd(2) atoms. The Cd(1)-Cd(3) bond length is 2.03 Å. The Cd(1)-Cd(4) bond length is 1.69 Å. Both Cd(1)-Cd(2) bond lengths are 1.69 Å. In the second Cd site, Cd(2) is bonded in a 3-coordinate geometry to one Cd(3), one Cd(4), and two equivalent Cd(1) atoms. The Cd(2)-Cd(3) bond length is 1.69 Å. The Cd(2)-Cd(4) bond length is 2.03 Å. In the third Cd site, Cd(3) is bonded in a 8-coordinate geometry to one Mn(1), one Cd(4), three equivalent Cd(1), and three equivalent Cd(2) atoms. The Cd(3)-Cd(4) bond length is 1.96 Å. In the fourth Cd site, Cd(4) is bonded in a 7-coordinate geometry to one Cd(3), three equivalent Cd(1), and three equivalent Cd(2) atoms.