The crystal structure described by Mg2Cr3NiS8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form MgS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Ni(1)S6 octahedra, and corners with six equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Ni(1)S6 octahedra. Ni(1) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Cr(1), and two equivalent Cr(2) atoms to form distorted SMgCr3 trigonal pyramids that share corners with three equivalent S(2)MgCr2Ni tetrahedra, corners with six equivalent S(3)MgCr2Ni tetrahedra, corners with three equivalent S(1)MgCr3 trigonal pyramids,  an edgeedge with one S(2)MgCr2Ni tetrahedra, and edges with two equivalent S(3)MgCr2Ni tetrahedra. In the second S site, S(2) is bonded to one Mg(1), two equivalent Cr(2), and one Ni(1) atom to form distorted SMgCr2Ni tetrahedra that share corners with three equivalent S(2)MgCr2Ni tetrahedra, corners with six equivalent S(3)MgCr2Ni tetrahedra, corners with three equivalent S(1)MgCr3 trigonal pyramids, edges with two equivalent S(3)MgCr2Ni tetrahedra, and  an edgeedge with one S(1)MgCr3 trigonal pyramid. In the third S site, S(3) is bonded to one Mg(1), one Cr(1), one Cr(2), and one Ni(1) atom to form distorted SMgCr2Ni tetrahedra that share corners with three equivalent S(2)MgCr2Ni tetrahedra, corners with six equivalent S(3)MgCr2Ni tetrahedra, corners with three equivalent S(1)MgCr3 trigonal pyramids,  an edgeedge with one S(2)MgCr2Ni tetrahedra,  an edgeedge with one S(3)MgCr2Ni tetrahedra, and  an edgeedge with one S(1)MgCr3 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2Cr3NiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.166
_cell_length_b   7.166
_cell_length_c   7.183
_cell_angle_alpha   59.957
_cell_angle_beta   59.943
_cell_angle_gamma   60.132
_symmetry_Int_Tables_number   1
_cell_volume   260.908
_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  0.875  0.875  0.876  1.0
  Mg  Mg1  1  0.125  0.125  0.124  1.0
  Cr  Cr2  1  0.500  0.500  1.000  1.0
  Cr  Cr3  1  1.000  0.500  0.500  1.0
  Cr  Cr4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.737  0.737  0.737  1.0
  S  S7  1  0.268  0.268  0.705  1.0
  S  S8  1  0.267  0.706  0.267  1.0
  S  S9  1  0.706  0.267  0.267  1.0
  S  S10  1  0.733  0.294  0.733  1.0
  S  S11  1  0.294  0.733  0.733  1.0
  S  S12  1  0.263  0.263  0.263  1.0
  S  S13  1  0.732  0.732  0.295  1.0
[/CIF]
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The crystal structure described by Mg2Cr3NiS8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form MgS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Ni(1)S6 octahedra, and corners with six equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Ni(1)S6 octahedra. Ni(1) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Cr(1), and two equivalent Cr(2) atoms to form distorted SMgCr3 trigonal pyramids that share corners with three equivalent S(2)MgCr2Ni tetrahedra, corners with six equivalent S(3)MgCr2Ni tetrahedra, corners with three equivalent S(1)MgCr3 trigonal pyramids,  an edgeedge with one S(2)MgCr2Ni tetrahedra, and edges with two equivalent S(3)MgCr2Ni tetrahedra. In the second S site, S(2) is bonded to one Mg(1), two equivalent Cr(2), and one Ni(1) atom to form distorted SMgCr2Ni tetrahedra that share corners with three equivalent S(2)MgCr2Ni tetrahedra, corners with six equivalent S(3)MgCr2Ni tetrahedra, corners with three equivalent S(1)MgCr3 trigonal pyramids, edges with two equivalent S(3)MgCr2Ni tetrahedra, and  an edgeedge with one S(1)MgCr3 trigonal pyramid. In the third S site, S(3) is bonded to one Mg(1), one Cr(1), one Cr(2), and one Ni(1) atom to form distorted SMgCr2Ni tetrahedra that share corners with three equivalent S(2)MgCr2Ni tetrahedra, corners with six equivalent S(3)MgCr2Ni tetrahedra, corners with three equivalent S(1)MgCr3 trigonal pyramids,  an edgeedge with one S(2)MgCr2Ni tetrahedra,  an edgeedge with one S(3)MgCr2Ni tetrahedra, and  an edgeedge with one S(1)MgCr3 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2Cr3NiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.166
_cell_length_b   7.166
_cell_length_c   7.183
_cell_angle_alpha   59.957
_cell_angle_beta   59.943
_cell_angle_gamma   60.132
_symmetry_Int_Tables_number   1
_cell_volume   260.908
_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  0.875  0.875  0.876  1.0
  Mg  Mg1  1  0.125  0.125  0.124  1.0
  Cr  Cr2  1  0.500  0.500  1.000  1.0
  Cr  Cr3  1  1.000  0.500  0.500  1.0
  Cr  Cr4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.737  0.737  0.737  1.0
  S  S7  1  0.268  0.268  0.705  1.0
  S  S8  1  0.267  0.706  0.267  1.0
  S  S9  1  0.706  0.267  0.267  1.0
  S  S10  1  0.733  0.294  0.733  1.0
  S  S11  1  0.294  0.733  0.733  1.0
  S  S12  1  0.263  0.263  0.263  1.0
  S  S13  1  0.732  0.732  0.295  1.0
[/CIF]
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