The compound described by Mn6Zn2CN is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three 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(1) and two equivalent N(1) atoms. In the third Mn site, Mn(3) is bonded in a linear geometry to four equivalent Zn(1) and two equivalent C(1) atoms. Zn(1) is bonded to four equivalent Mn(1), four equivalent Mn(2), and four equivalent Mn(3) atoms to form ZnMn12 cuboctahedra that share corners with twelve equivalent Zn(1)Mn12 cuboctahedra, faces with six equivalent Zn(1)Mn12 cuboctahedra, faces with four equivalent C(1)Mn6 octahedra, and faces with four equivalent N(1)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. N(1) is bonded to two equivalent Mn(1) and four equivalent Mn(2) atoms to form NMn6 octahedra that share corners with two equivalent C(1)Mn6 octahedra, corners with four equivalent N(1)Mn6 octahedra, and faces with eight equivalent Zn(1)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Mn6Zn2CN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.880
_cell_length_b   3.880
_cell_length_c   7.604
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   114.469
_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  0.249  1.0
  Mn  Mn1  1  0.000  0.000  0.751  1.0
  Mn  Mn2  1  0.000  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.500  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Zn  Zn6  1  0.500  0.500  0.252  1.0
  Zn  Zn7  1  0.500  0.500  0.748  1.0
  C  C8  1  0.000  0.000  0.500  1.0
  N  N9  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Mn6Zn2CN is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three 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(1) and two equivalent N(1) atoms. In the third Mn site, Mn(3) is bonded in a linear geometry to four equivalent Zn(1) and two equivalent C(1) atoms. Zn(1) is bonded to four equivalent Mn(1), four equivalent Mn(2), and four equivalent Mn(3) atoms to form ZnMn12 cuboctahedra that share corners with twelve equivalent Zn(1)Mn12 cuboctahedra, faces with six equivalent Zn(1)Mn12 cuboctahedra, faces with four equivalent C(1)Mn6 octahedra, and faces with four equivalent N(1)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. N(1) is bonded to two equivalent Mn(1) and four equivalent Mn(2) atoms to form NMn6 octahedra that share corners with two equivalent C(1)Mn6 octahedra, corners with four equivalent N(1)Mn6 octahedra, and faces with eight equivalent Zn(1)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Mn6Zn2CN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.880
_cell_length_b   3.880
_cell_length_c   7.604
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   114.469
_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  0.249  1.0
  Mn  Mn1  1  0.000  0.000  0.751  1.0
  Mn  Mn2  1  0.000  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.500  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Zn  Zn6  1  0.500  0.500  0.252  1.0
  Zn  Zn7  1  0.500  0.500  0.748  1.0
  C  C8  1  0.000  0.000  0.500  1.0
  N  N9  1  0.000  0.000  0.000  1.0
[/CIF]
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