The compound described by MgMn4ZnS8 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one S(5), one S(6), and two equivalent S(1) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form MnS6 octahedra that share edges with two equivalent Mn(1)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, edges with two equivalent Mn(3)S6 octahedra, and edges with two equivalent Zn(1)S6 octahedra. In the second Mn site, Mn(2) is bonded to one S(4), one S(5), two equivalent S(1), and two equivalent S(2) atoms to form MnS6 octahedra that share edges with two equivalent Mn(3)S6 octahedra, edges with two equivalent Zn(1)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. In the third Mn site, Mn(3) is bonded to one S(3), one S(6), two equivalent S(1), and two equivalent S(2) atoms to form distorted MnS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 4-16°. Zn(1) is bonded to one S(3), one S(6), two equivalent S(1), and two equivalent S(2) atoms to form ZnS6 octahedra that share corners with six equivalent Mn(3)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 4-16°. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Mn(1), one Mn(2), one Mn(3), and one Zn(1) atom to form SMgMn3Zn trigonal bipyramids that share  a cornercorner with one S(5)MgMn3 tetrahedra,  an edgeedge with one S(5)MgMn3 tetrahedra, edges with two equivalent S(1)MgMn3Zn trigonal bipyramids, and edges with two equivalent S(6)MgMn3Zn trigonal bipyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), one Mn(3), and one Zn(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mn(3), two equivalent Mn(1), and one Zn(1) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. In the fifth S site, S(5) is bonded to one Mg(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing SMgMn3 tetrahedra. In the sixth S site, S(6) is bonded to one Mg(1), one Mn(3), two equivalent Mn(1), and one Zn(1) atom to form SMgMn3Zn trigonal bipyramids that share  a cornercorner with one S(5)MgMn3 tetrahedra,  an edgeedge with one S(5)MgMn3 tetrahedra, and edges with four equivalent S(1)MgMn3Zn trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn4ZnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.402
_cell_length_b   7.409
_cell_length_c   7.409
_cell_angle_alpha   55.240
_cell_angle_beta   55.224
_cell_angle_gamma   55.224
_symmetry_Int_Tables_number   1
_cell_volume   255.475
_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  0.854  0.857  0.857  1.0
  Mn  Mn1  1  0.489  0.017  0.490  1.0
  Mn  Mn2  1  0.016  0.490  0.490  1.0
  Mn  Mn3  1  0.489  0.490  0.017  1.0
  Mn  Mn4  1  0.013  0.013  0.013  1.0
  Zn  Zn5  1  0.502  0.502  0.502  1.0
  S  S6  1  0.752  0.276  0.753  1.0
  S  S7  1  0.252  0.252  0.716  1.0
  S  S8  1  0.252  0.716  0.252  1.0
  S  S9  1  0.717  0.251  0.251  1.0
  S  S10  1  0.261  0.262  0.262  1.0
  S  S11  1  0.728  0.729  0.729  1.0
  S  S12  1  0.274  0.754  0.754  1.0
  S  S13  1  0.752  0.753  0.276  1.0
[/CIF]
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The compound described by MgMn4ZnS8 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one S(5), one S(6), and two equivalent S(1) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form MnS6 octahedra that share edges with two equivalent Mn(1)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, edges with two equivalent Mn(3)S6 octahedra, and edges with two equivalent Zn(1)S6 octahedra. In the second Mn site, Mn(2) is bonded to one S(4), one S(5), two equivalent S(1), and two equivalent S(2) atoms to form MnS6 octahedra that share edges with two equivalent Mn(3)S6 octahedra, edges with two equivalent Zn(1)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. In the third Mn site, Mn(3) is bonded to one S(3), one S(6), two equivalent S(1), and two equivalent S(2) atoms to form distorted MnS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 4-16°. Zn(1) is bonded to one S(3), one S(6), two equivalent S(1), and two equivalent S(2) atoms to form ZnS6 octahedra that share corners with six equivalent Mn(3)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 4-16°. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Mn(1), one Mn(2), one Mn(3), and one Zn(1) atom to form SMgMn3Zn trigonal bipyramids that share  a cornercorner with one S(5)MgMn3 tetrahedra,  an edgeedge with one S(5)MgMn3 tetrahedra, edges with two equivalent S(1)MgMn3Zn trigonal bipyramids, and edges with two equivalent S(6)MgMn3Zn trigonal bipyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), one Mn(3), and one Zn(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mn(3), two equivalent Mn(1), and one Zn(1) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. In the fifth S site, S(5) is bonded to one Mg(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing SMgMn3 tetrahedra. In the sixth S site, S(6) is bonded to one Mg(1), one Mn(3), two equivalent Mn(1), and one Zn(1) atom to form SMgMn3Zn trigonal bipyramids that share  a cornercorner with one S(5)MgMn3 tetrahedra,  an edgeedge with one S(5)MgMn3 tetrahedra, and edges with four equivalent S(1)MgMn3Zn trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn4ZnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.402
_cell_length_b   7.409
_cell_length_c   7.409
_cell_angle_alpha   55.240
_cell_angle_beta   55.224
_cell_angle_gamma   55.224
_symmetry_Int_Tables_number   1
_cell_volume   255.475
_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  0.854  0.857  0.857  1.0
  Mn  Mn1  1  0.489  0.017  0.490  1.0
  Mn  Mn2  1  0.016  0.490  0.490  1.0
  Mn  Mn3  1  0.489  0.490  0.017  1.0
  Mn  Mn4  1  0.013  0.013  0.013  1.0
  Zn  Zn5  1  0.502  0.502  0.502  1.0
  S  S6  1  0.752  0.276  0.753  1.0
  S  S7  1  0.252  0.252  0.716  1.0
  S  S8  1  0.252  0.716  0.252  1.0
  S  S9  1  0.717  0.251  0.251  1.0
  S  S10  1  0.261  0.262  0.262  1.0
  S  S11  1  0.728  0.729  0.729  1.0
  S  S12  1  0.274  0.754  0.754  1.0
  S  S13  1  0.752  0.753  0.276  1.0
[/CIF]
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