The compound described by MgMn4(ZnS4)2 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to two equivalent Zn(1) and six equivalent S(1) atoms to form distorted MgZn2S6 octahedra that share corners with six equivalent Mn(2)S6 octahedra, corners with six equivalent S(1)MgMn3Zn square pyramids, corners with two equivalent S(2)Mn3Zn trigonal pyramids, and edges with six equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share edges with two equivalent Mg(1)Zn2S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. In the second Mn site, Mn(2) is bonded to six equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)Zn2S6 octahedra and edges with six equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. Zn(1) is bonded in a 4-coordinate geometry to one Mg(1), one S(2), and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Mn(2), two equivalent Mn(1), and one Zn(1) atom to form SMgMn3Zn square pyramids that share  a cornercorner with one Mg(1)Zn2S6 octahedra, corners with six equivalent S(1)MgMn3Zn square pyramids, corners with three equivalent S(2)Mn3Zn trigonal pyramids, edges with six equivalent S(1)MgMn3Zn square pyramids, and  an edgeedge with one S(2)Mn3Zn trigonal pyramid. The corner-sharing octahedral tilt angles are 119°. In the second S site, S(2) is bonded to three equivalent Mn(1) and one Zn(1) atom to form distorted SMn3Zn trigonal pyramids that share  a cornercorner with one Mg(1)Zn2S6 octahedra, corners with nine equivalent S(1)MgMn3Zn square pyramids, corners with three equivalent S(2)Mn3Zn trigonal pyramids, and edges with three equivalent S(1)MgMn3Zn square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_MgMn4(ZnS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.459
_cell_length_b   7.459
_cell_length_c   7.459
_cell_angle_alpha   57.666
_cell_angle_beta   57.666
_cell_angle_gamma   57.666
_symmetry_Int_Tables_number   1
_cell_volume   277.696
_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
  Mg  Mg0  1  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.000  0.500  0.000  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Zn  Zn5  1  0.355  0.355  0.355  1.0
  Zn  Zn6  1  0.645  0.645  0.645  1.0
  S  S7  1  0.248  0.248  0.760  1.0
  S  S8  1  0.248  0.760  0.248  1.0
  S  S9  1  0.760  0.248  0.248  1.0
  S  S10  1  0.233  0.233  0.233  1.0
  S  S11  1  0.752  0.752  0.240  1.0
  S  S12  1  0.752  0.240  0.752  1.0
  S  S13  1  0.240  0.752  0.752  1.0
  S  S14  1  0.767  0.767  0.767  1.0
[/CIF]
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The compound described by MgMn4(ZnS4)2 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to two equivalent Zn(1) and six equivalent S(1) atoms to form distorted MgZn2S6 octahedra that share corners with six equivalent Mn(2)S6 octahedra, corners with six equivalent S(1)MgMn3Zn square pyramids, corners with two equivalent S(2)Mn3Zn trigonal pyramids, and edges with six equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share edges with two equivalent Mg(1)Zn2S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. In the second Mn site, Mn(2) is bonded to six equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)Zn2S6 octahedra and edges with six equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. Zn(1) is bonded in a 4-coordinate geometry to one Mg(1), one S(2), and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Mn(2), two equivalent Mn(1), and one Zn(1) atom to form SMgMn3Zn square pyramids that share  a cornercorner with one Mg(1)Zn2S6 octahedra, corners with six equivalent S(1)MgMn3Zn square pyramids, corners with three equivalent S(2)Mn3Zn trigonal pyramids, edges with six equivalent S(1)MgMn3Zn square pyramids, and  an edgeedge with one S(2)Mn3Zn trigonal pyramid. The corner-sharing octahedral tilt angles are 119°. In the second S site, S(2) is bonded to three equivalent Mn(1) and one Zn(1) atom to form distorted SMn3Zn trigonal pyramids that share  a cornercorner with one Mg(1)Zn2S6 octahedra, corners with nine equivalent S(1)MgMn3Zn square pyramids, corners with three equivalent S(2)Mn3Zn trigonal pyramids, and edges with three equivalent S(1)MgMn3Zn square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_MgMn4(ZnS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.459
_cell_length_b   7.459
_cell_length_c   7.459
_cell_angle_alpha   57.666
_cell_angle_beta   57.666
_cell_angle_gamma   57.666
_symmetry_Int_Tables_number   1
_cell_volume   277.696
_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
  Mg  Mg0  1  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.000  0.500  0.000  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Zn  Zn5  1  0.355  0.355  0.355  1.0
  Zn  Zn6  1  0.645  0.645  0.645  1.0
  S  S7  1  0.248  0.248  0.760  1.0
  S  S8  1  0.248  0.760  0.248  1.0
  S  S9  1  0.760  0.248  0.248  1.0
  S  S10  1  0.233  0.233  0.233  1.0
  S  S11  1  0.752  0.752  0.240  1.0
  S  S12  1  0.752  0.240  0.752  1.0
  S  S13  1  0.240  0.752  0.752  1.0
  S  S14  1  0.767  0.767  0.767  1.0
[/CIF]
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