The structure described by Mg2MnNi3S8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Mn(1)S6 octahedra, corners with three equivalent Ni(2)S6 octahedra, and corners with six equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 60-61°. Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ni(2)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with two equivalent Ni(2)S6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Mn(1), one Ni(1), and one Ni(2) atom to form distorted SMgMnNi2 tetrahedra that share corners with three equivalent S(2)MgMnNi2 tetrahedra, corners with three equivalent S(3)MgNi3 tetrahedra, corners with six equivalent S(1)MgMnNi2 tetrahedra,  an edgeedge with one S(1)MgMnNi2 tetrahedra,  an edgeedge with one S(2)MgMnNi2 tetrahedra, and  an edgeedge with one S(3)MgNi3 tetrahedra. In the second S site, S(2) is bonded to one Mg(1), one Mn(1), and two equivalent Ni(1) atoms to form distorted SMgMnNi2 tetrahedra that share corners with three equivalent S(2)MgMnNi2 tetrahedra, corners with three equivalent S(3)MgNi3 tetrahedra, corners with six equivalent S(1)MgMnNi2 tetrahedra,  an edgeedge with one S(3)MgNi3 tetrahedra, and edges with two equivalent S(1)MgMnNi2 tetrahedra. In the third S site, S(3) is bonded to one Mg(1), one Ni(2), and two equivalent Ni(1) atoms to form distorted SMgNi3 tetrahedra that share corners with three equivalent S(2)MgMnNi2 tetrahedra, corners with three equivalent S(3)MgNi3 tetrahedra, corners with six equivalent S(1)MgMnNi2 tetrahedra,  an edgeedge with one S(2)MgMnNi2 tetrahedra, and edges with two equivalent S(1)MgMnNi2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2MnNi3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.015
_cell_length_b   7.025
_cell_length_c   7.017
_cell_angle_alpha   60.016
_cell_angle_beta   60.019
_cell_angle_gamma   60.126
_symmetry_Int_Tables_number   1
_cell_volume   244.844
_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  0.874  0.878  0.874  1.0
  Mg  Mg1  1  0.126  0.122  0.126  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  1.000  0.500  0.500  1.0
  S  S6  1  0.732  0.738  0.732  1.0
  S  S7  1  0.268  0.261  0.702  1.0
  S  S8  1  0.268  0.696  0.269  1.0
  S  S9  1  0.702  0.263  0.268  1.0
  S  S10  1  0.732  0.304  0.732  1.0
  S  S11  1  0.298  0.737  0.732  1.0
  S  S12  1  0.268  0.262  0.268  1.0
  S  S13  1  0.732  0.739  0.298  1.0
[/CIF]
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The structure described by Mg2MnNi3S8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Mn(1)S6 octahedra, corners with three equivalent Ni(2)S6 octahedra, and corners with six equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 60-61°. Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ni(2)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with two equivalent Ni(2)S6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Mn(1), one Ni(1), and one Ni(2) atom to form distorted SMgMnNi2 tetrahedra that share corners with three equivalent S(2)MgMnNi2 tetrahedra, corners with three equivalent S(3)MgNi3 tetrahedra, corners with six equivalent S(1)MgMnNi2 tetrahedra,  an edgeedge with one S(1)MgMnNi2 tetrahedra,  an edgeedge with one S(2)MgMnNi2 tetrahedra, and  an edgeedge with one S(3)MgNi3 tetrahedra. In the second S site, S(2) is bonded to one Mg(1), one Mn(1), and two equivalent Ni(1) atoms to form distorted SMgMnNi2 tetrahedra that share corners with three equivalent S(2)MgMnNi2 tetrahedra, corners with three equivalent S(3)MgNi3 tetrahedra, corners with six equivalent S(1)MgMnNi2 tetrahedra,  an edgeedge with one S(3)MgNi3 tetrahedra, and edges with two equivalent S(1)MgMnNi2 tetrahedra. In the third S site, S(3) is bonded to one Mg(1), one Ni(2), and two equivalent Ni(1) atoms to form distorted SMgNi3 tetrahedra that share corners with three equivalent S(2)MgMnNi2 tetrahedra, corners with three equivalent S(3)MgNi3 tetrahedra, corners with six equivalent S(1)MgMnNi2 tetrahedra,  an edgeedge with one S(2)MgMnNi2 tetrahedra, and edges with two equivalent S(1)MgMnNi2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2MnNi3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.015
_cell_length_b   7.025
_cell_length_c   7.017
_cell_angle_alpha   60.016
_cell_angle_beta   60.019
_cell_angle_gamma   60.126
_symmetry_Int_Tables_number   1
_cell_volume   244.844
_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  0.874  0.878  0.874  1.0
  Mg  Mg1  1  0.126  0.122  0.126  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  1.000  0.500  0.500  1.0
  S  S6  1  0.732  0.738  0.732  1.0
  S  S7  1  0.268  0.261  0.702  1.0
  S  S8  1  0.268  0.696  0.269  1.0
  S  S9  1  0.702  0.263  0.268  1.0
  S  S10  1  0.732  0.304  0.732  1.0
  S  S11  1  0.298  0.737  0.732  1.0
  S  S12  1  0.268  0.262  0.268  1.0
  S  S13  1  0.732  0.739  0.298  1.0
[/CIF]
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