The structure described by Mn12Zn4CN3 crystallizes in the tetragonal P4/mmm space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a linear geometry to four equivalent Zn(1), one C(1), and one N(1) atom. In the second Mn site, Mn(2) is bonded in a linear geometry to four equivalent Zn(2), one N(1), and one N(2) atom. In the third Mn site, Mn(3) is bonded in a linear geometry to four equivalent Zn(1) and two equivalent C(1) atoms. In the fourth Mn site, Mn(4) is bonded in a linear geometry to two equivalent Zn(1), two equivalent Zn(2), and two equivalent N(1) atoms. In the fifth Mn site, Mn(5) is bonded in a linear geometry to four equivalent Zn(2) and two equivalent N(2) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Mn(1), four equivalent Mn(3), and four equivalent Mn(4) atoms to form ZnMn12 cuboctahedra that share corners with four equivalent Zn(2)Mn12 cuboctahedra, corners with eight equivalent Zn(1)Mn12 cuboctahedra,  a faceface with one Zn(2)Mn12 cuboctahedra, faces with five equivalent Zn(1)Mn12 cuboctahedra, faces with four equivalent C(1)Mn6 octahedra, and faces with four equivalent N(1)Mn6 octahedra. In the second Zn site, Zn(2) is bonded to four equivalent Mn(2), four equivalent Mn(4), and four equivalent Mn(5) atoms to form ZnMn12 cuboctahedra that share corners with four equivalent Zn(1)Mn12 cuboctahedra, corners with eight equivalent Zn(2)Mn12 cuboctahedra,  a faceface with one Zn(1)Mn12 cuboctahedra, faces with five equivalent Zn(2)Mn12 cuboctahedra, faces with four equivalent N(1)Mn6 octahedra, and faces with four equivalent N(2)Mn6 octahedra. C(1) is bonded to two equivalent Mn(1) and four equivalent Mn(3) atoms to form CMn6 octahedra that share corners with two equivalent N(1)Mn6 octahedra, corners with four equivalent C(1)Mn6 octahedra, and faces with eight equivalent Zn(1)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mn(1), one Mn(2), and four equivalent Mn(4) atoms to form NMn6 octahedra that share  a cornercorner with one C(1)Mn6 octahedra,  a cornercorner with one N(2)Mn6 octahedra, corners with four equivalent N(1)Mn6 octahedra, faces with four equivalent Zn(1)Mn12 cuboctahedra, and faces with four equivalent Zn(2)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to two equivalent Mn(2) and four equivalent Mn(5) atoms to form NMn6 octahedra that share corners with two equivalent N(1)Mn6 octahedra, corners with four equivalent N(2)Mn6 octahedra, and faces with eight equivalent Zn(2)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn12Zn4CN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.861
_cell_length_b   3.861
_cell_length_c   15.193
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   226.512
_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
  Mn  Mn0  1  0.000  0.000  0.127  1.0
  Mn  Mn1  1  0.000  0.000  0.376  1.0
  Mn  Mn2  1  0.000  0.000  0.624  1.0
  Mn  Mn3  1  0.000  0.000  0.873  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.500  0.251  1.0
  Mn  Mn6  1  0.000  0.500  0.500  1.0
  Mn  Mn7  1  0.000  0.500  0.749  1.0
  Mn  Mn8  1  0.500  0.000  0.000  1.0
  Mn  Mn9  1  0.500  0.000  0.251  1.0
  Mn  Mn10  1  0.500  0.000  0.500  1.0
  Mn  Mn11  1  0.500  0.000  0.749  1.0
  Zn  Zn12  1  0.500  0.500  0.125  1.0
  Zn  Zn13  1  0.500  0.500  0.375  1.0
  Zn  Zn14  1  0.500  0.500  0.625  1.0
  Zn  Zn15  1  0.500  0.500  0.875  1.0
  C  C16  1  0.000  0.000  0.000  1.0
  N  N17  1  0.000  0.000  0.252  1.0
  N  N18  1  0.000  0.000  0.500  1.0
  N  N19  1  0.000  0.000  0.748  1.0
[/CIF]
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The structure described by Mn12Zn4CN3 crystallizes in the tetragonal P4/mmm space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a linear geometry to four equivalent Zn(1), one C(1), and one N(1) atom. In the second Mn site, Mn(2) is bonded in a linear geometry to four equivalent Zn(2), one N(1), and one N(2) atom. In the third Mn site, Mn(3) is bonded in a linear geometry to four equivalent Zn(1) and two equivalent C(1) atoms. In the fourth Mn site, Mn(4) is bonded in a linear geometry to two equivalent Zn(1), two equivalent Zn(2), and two equivalent N(1) atoms. In the fifth Mn site, Mn(5) is bonded in a linear geometry to four equivalent Zn(2) and two equivalent N(2) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Mn(1), four equivalent Mn(3), and four equivalent Mn(4) atoms to form ZnMn12 cuboctahedra that share corners with four equivalent Zn(2)Mn12 cuboctahedra, corners with eight equivalent Zn(1)Mn12 cuboctahedra,  a faceface with one Zn(2)Mn12 cuboctahedra, faces with five equivalent Zn(1)Mn12 cuboctahedra, faces with four equivalent C(1)Mn6 octahedra, and faces with four equivalent N(1)Mn6 octahedra. In the second Zn site, Zn(2) is bonded to four equivalent Mn(2), four equivalent Mn(4), and four equivalent Mn(5) atoms to form ZnMn12 cuboctahedra that share corners with four equivalent Zn(1)Mn12 cuboctahedra, corners with eight equivalent Zn(2)Mn12 cuboctahedra,  a faceface with one Zn(1)Mn12 cuboctahedra, faces with five equivalent Zn(2)Mn12 cuboctahedra, faces with four equivalent N(1)Mn6 octahedra, and faces with four equivalent N(2)Mn6 octahedra. C(1) is bonded to two equivalent Mn(1) and four equivalent Mn(3) atoms to form CMn6 octahedra that share corners with two equivalent N(1)Mn6 octahedra, corners with four equivalent C(1)Mn6 octahedra, and faces with eight equivalent Zn(1)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mn(1), one Mn(2), and four equivalent Mn(4) atoms to form NMn6 octahedra that share  a cornercorner with one C(1)Mn6 octahedra,  a cornercorner with one N(2)Mn6 octahedra, corners with four equivalent N(1)Mn6 octahedra, faces with four equivalent Zn(1)Mn12 cuboctahedra, and faces with four equivalent Zn(2)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to two equivalent Mn(2) and four equivalent Mn(5) atoms to form NMn6 octahedra that share corners with two equivalent N(1)Mn6 octahedra, corners with four equivalent N(2)Mn6 octahedra, and faces with eight equivalent Zn(2)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn12Zn4CN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.861
_cell_length_b   3.861
_cell_length_c   15.193
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   226.512
_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
  Mn  Mn0  1  0.000  0.000  0.127  1.0
  Mn  Mn1  1  0.000  0.000  0.376  1.0
  Mn  Mn2  1  0.000  0.000  0.624  1.0
  Mn  Mn3  1  0.000  0.000  0.873  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.500  0.251  1.0
  Mn  Mn6  1  0.000  0.500  0.500  1.0
  Mn  Mn7  1  0.000  0.500  0.749  1.0
  Mn  Mn8  1  0.500  0.000  0.000  1.0
  Mn  Mn9  1  0.500  0.000  0.251  1.0
  Mn  Mn10  1  0.500  0.000  0.500  1.0
  Mn  Mn11  1  0.500  0.000  0.749  1.0
  Zn  Zn12  1  0.500  0.500  0.125  1.0
  Zn  Zn13  1  0.500  0.500  0.375  1.0
  Zn  Zn14  1  0.500  0.500  0.625  1.0
  Zn  Zn15  1  0.500  0.500  0.875  1.0
  C  C16  1  0.000  0.000  0.000  1.0
  N  N17  1  0.000  0.000  0.252  1.0
  N  N18  1  0.000  0.000  0.500  1.0
  N  N19  1  0.000  0.000  0.748  1.0
[/CIF]
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