The crystal structure described by Mg2TiNi3S8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent Ni(1)S6 octahedra, corners with three equivalent Ni(2)S6 octahedra, and corners with three equivalent Ni(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ni(1)S6 octahedra, edges with two equivalent Ni(2)S6 octahedra, and edges with two equivalent Ni(3)S6 octahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ni(2)S6 octahedra, and edges with two equivalent Ni(3)S6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with two equivalent Ni(3)S6 octahedra. In the third Ni site, Ni(3) 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 Ti(1)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with two equivalent Ni(2)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ti(1), one Ni(2), and one Ni(3) atom to form distorted SMgTiNi2 trigonal pyramids that share corners with three equivalent S(3)MgNi3 tetrahedra, corners with three equivalent S(1)MgTiNi2 trigonal pyramids, corners with three equivalent S(2)MgTiNi2 trigonal pyramids, corners with three equivalent S(4)MgTiNi2 trigonal pyramids,  an edgeedge with one S(3)MgNi3 tetrahedra,  an edgeedge with one S(2)MgTiNi2 trigonal pyramid, and  an edgeedge with one S(4)MgTiNi2 trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one Ti(1), one Ni(1), and one Ni(3) atom to form distorted SMgTiNi2 trigonal pyramids that share corners with three equivalent S(3)MgNi3 tetrahedra, corners with three equivalent S(1)MgTiNi2 trigonal pyramids, corners with three equivalent S(2)MgTiNi2 trigonal pyramids, corners with three equivalent S(4)MgTiNi2 trigonal pyramids,  an edgeedge with one S(3)MgNi3 tetrahedra,  an edgeedge with one S(1)MgTiNi2 trigonal pyramid, and  an edgeedge with one S(4)MgTiNi2 trigonal pyramid. In the third S site, S(3) is bonded to one Mg(1), one Ni(1), one Ni(2), and one Ni(3) atom to form distorted SMgNi3 tetrahedra that share corners with three equivalent S(3)MgNi3 tetrahedra, corners with three equivalent S(1)MgTiNi2 trigonal pyramids, corners with three equivalent S(2)MgTiNi2 trigonal pyramids, corners with three equivalent S(4)MgTiNi2 trigonal pyramids,  an edgeedge with one S(1)MgTiNi2 trigonal pyramid,  an edgeedge with one S(2)MgTiNi2 trigonal pyramid, and  an edgeedge with one S(4)MgTiNi2 trigonal pyramid. In the fourth S site, S(4) is bonded to one Mg(1), one Ti(1), one Ni(1), and one Ni(2) atom to form distorted SMgTiNi2 trigonal pyramids that share corners with three equivalent S(3)MgNi3 tetrahedra, corners with three equivalent S(1)MgTiNi2 trigonal pyramids, corners with three equivalent S(2)MgTiNi2 trigonal pyramids, corners with three equivalent S(4)MgTiNi2 trigonal pyramids,  an edgeedge with one S(3)MgNi3 tetrahedra,  an edgeedge with one S(1)MgTiNi2 trigonal pyramid, and  an edgeedge with one S(2)MgTiNi2 trigonal pyramid. is represented by the CIF file [CIF]
data_Mg2TiNi3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.155
_cell_length_b   7.069
_cell_length_c   7.147
_cell_angle_alpha   59.718
_cell_angle_beta   59.966
_cell_angle_gamma   59.763
_symmetry_Int_Tables_number   1
_cell_volume   254.582
_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  0.876  0.874  1.0
  Mg  Mg1  1  0.125  0.124  0.126  1.0
  Ti  Ti2  1  0.500  1.000  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  0.742  0.725  0.741  1.0
  S  S7  1  0.259  0.275  0.708  1.0
  S  S8  1  0.268  0.696  0.268  1.0
  S  S9  1  0.708  0.275  0.259  1.0
  S  S10  1  0.732  0.304  0.732  1.0
  S  S11  1  0.292  0.725  0.741  1.0
  S  S12  1  0.258  0.275  0.259  1.0
  S  S13  1  0.741  0.725  0.292  1.0
[/CIF]
.
The crystal structure described by Mg2TiNi3S8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent Ni(1)S6 octahedra, corners with three equivalent Ni(2)S6 octahedra, and corners with three equivalent Ni(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ni(1)S6 octahedra, edges with two equivalent Ni(2)S6 octahedra, and edges with two equivalent Ni(3)S6 octahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ni(2)S6 octahedra, and edges with two equivalent Ni(3)S6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with two equivalent Ni(3)S6 octahedra. In the third Ni site, Ni(3) 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 Ti(1)S6 octahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with two equivalent Ni(2)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ti(1), one Ni(2), and one Ni(3) atom to form distorted SMgTiNi2 trigonal pyramids that share corners with three equivalent S(3)MgNi3 tetrahedra, corners with three equivalent S(1)MgTiNi2 trigonal pyramids, corners with three equivalent S(2)MgTiNi2 trigonal pyramids, corners with three equivalent S(4)MgTiNi2 trigonal pyramids,  an edgeedge with one S(3)MgNi3 tetrahedra,  an edgeedge with one S(2)MgTiNi2 trigonal pyramid, and  an edgeedge with one S(4)MgTiNi2 trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), one Ti(1), one Ni(1), and one Ni(3) atom to form distorted SMgTiNi2 trigonal pyramids that share corners with three equivalent S(3)MgNi3 tetrahedra, corners with three equivalent S(1)MgTiNi2 trigonal pyramids, corners with three equivalent S(2)MgTiNi2 trigonal pyramids, corners with three equivalent S(4)MgTiNi2 trigonal pyramids,  an edgeedge with one S(3)MgNi3 tetrahedra,  an edgeedge with one S(1)MgTiNi2 trigonal pyramid, and  an edgeedge with one S(4)MgTiNi2 trigonal pyramid. In the third S site, S(3) is bonded to one Mg(1), one Ni(1), one Ni(2), and one Ni(3) atom to form distorted SMgNi3 tetrahedra that share corners with three equivalent S(3)MgNi3 tetrahedra, corners with three equivalent S(1)MgTiNi2 trigonal pyramids, corners with three equivalent S(2)MgTiNi2 trigonal pyramids, corners with three equivalent S(4)MgTiNi2 trigonal pyramids,  an edgeedge with one S(1)MgTiNi2 trigonal pyramid,  an edgeedge with one S(2)MgTiNi2 trigonal pyramid, and  an edgeedge with one S(4)MgTiNi2 trigonal pyramid. In the fourth S site, S(4) is bonded to one Mg(1), one Ti(1), one Ni(1), and one Ni(2) atom to form distorted SMgTiNi2 trigonal pyramids that share corners with three equivalent S(3)MgNi3 tetrahedra, corners with three equivalent S(1)MgTiNi2 trigonal pyramids, corners with three equivalent S(2)MgTiNi2 trigonal pyramids, corners with three equivalent S(4)MgTiNi2 trigonal pyramids,  an edgeedge with one S(3)MgNi3 tetrahedra,  an edgeedge with one S(1)MgTiNi2 trigonal pyramid, and  an edgeedge with one S(2)MgTiNi2 trigonal pyramid. is represented by the CIF file [CIF]
data_Mg2TiNi3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.155
_cell_length_b   7.069
_cell_length_c   7.147
_cell_angle_alpha   59.718
_cell_angle_beta   59.966
_cell_angle_gamma   59.763
_symmetry_Int_Tables_number   1
_cell_volume   254.582
_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  0.876  0.874  1.0
  Mg  Mg1  1  0.125  0.124  0.126  1.0
  Ti  Ti2  1  0.500  1.000  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  0.742  0.725  0.741  1.0
  S  S7  1  0.259  0.275  0.708  1.0
  S  S8  1  0.268  0.696  0.268  1.0
  S  S9  1  0.708  0.275  0.259  1.0
  S  S10  1  0.732  0.304  0.732  1.0
  S  S11  1  0.292  0.725  0.741  1.0
  S  S12  1  0.258  0.275  0.259  1.0
  S  S13  1  0.741  0.725  0.292  1.0
[/CIF]
.