The compound described by NdMn12 crystallizes in the tetragonal I4/mmm space group. Nd(1) is bonded in a 20-coordinate geometry to four equivalent Mn(3), eight equivalent Mn(1), and eight equivalent Mn(2) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Nd(1), two equivalent Mn(1), four equivalent Mn(2), and four equivalent Mn(3) atoms to form a mixture of distorted face, corner, and edge-sharing MnNd2Mn10 cuboctahedra. In the second Mn site, Mn(2) is bonded to two equivalent Nd(1), two equivalent Mn(2), four equivalent Mn(1), and four equivalent Mn(3) atoms to form a mixture of face, corner, and edge-sharing MnNd2Mn10 cuboctahedra. In the third Mn site, Mn(3) is bonded in a 14-coordinate geometry to one Nd(1), four equivalent Mn(1), four equivalent Mn(2), and five equivalent Mn(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdMn12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.724
_cell_length_b   6.371
_cell_length_c   6.371
_cell_angle_alpha   82.101
_cell_angle_beta   68.240
_cell_angle_gamma   68.240
_symmetry_Int_Tables_number   1
_cell_volume   165.382
_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
  Nd  Nd0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.733  0.767  0.767  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.500  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.367  0.633  0.633  1.0
  Mn  Mn7  1  0.000  0.367  0.633  1.0
  Mn  Mn8  1  0.000  0.633  0.367  1.0
  Mn  Mn9  1  0.633  0.367  0.367  1.0
  Mn  Mn10  1  0.267  0.233  0.233  1.0
  Mn  Mn11  1  0.500  0.767  0.233  1.0
  Mn  Mn12  1  0.500  0.233  0.767  1.0
[/CIF]
.
The compound described by NdMn12 crystallizes in the tetragonal I4/mmm space group. Nd(1) is bonded in a 20-coordinate geometry to four equivalent Mn(3), eight equivalent Mn(1), and eight equivalent Mn(2) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Nd(1), two equivalent Mn(1), four equivalent Mn(2), and four equivalent Mn(3) atoms to form a mixture of distorted face, corner, and edge-sharing MnNd2Mn10 cuboctahedra. In the second Mn site, Mn(2) is bonded to two equivalent Nd(1), two equivalent Mn(2), four equivalent Mn(1), and four equivalent Mn(3) atoms to form a mixture of face, corner, and edge-sharing MnNd2Mn10 cuboctahedra. In the third Mn site, Mn(3) is bonded in a 14-coordinate geometry to one Nd(1), four equivalent Mn(1), four equivalent Mn(2), and five equivalent Mn(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdMn12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.724
_cell_length_b   6.371
_cell_length_c   6.371
_cell_angle_alpha   82.101
_cell_angle_beta   68.240
_cell_angle_gamma   68.240
_symmetry_Int_Tables_number   1
_cell_volume   165.382
_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
  Nd  Nd0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.733  0.767  0.767  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.500  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.367  0.633  0.633  1.0
  Mn  Mn7  1  0.000  0.367  0.633  1.0
  Mn  Mn8  1  0.000  0.633  0.367  1.0
  Mn  Mn9  1  0.633  0.367  0.367  1.0
  Mn  Mn10  1  0.267  0.233  0.233  1.0
  Mn  Mn11  1  0.500  0.767  0.233  1.0
  Mn  Mn12  1  0.500  0.233  0.767  1.0
[/CIF]
.