The crystal structure described by MgTiNbS4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a rectangular see-saw-like geometry to one S(3), one S(4), and two equivalent S(1) atoms. Ti(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form distorted TiS6 octahedra that share edges with two equivalent Ti(1)S6 octahedra and edges with four equivalent Nb(1)S6 octahedra. Nb(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form distorted NbS6 octahedra that share edges with two equivalent Nb(1)S6 octahedra and edges with four equivalent Ti(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Nb(1) atoms to form SMg2TiNb2 square pyramids that share corners with five equivalent S(4)MgTiNb2 tetrahedra, edges with two equivalent S(1)Mg2TiNb2 square pyramids, and  an edgeedge with one S(4)MgTiNb2 tetrahedra. In the second S site, S(2) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Nb(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Ti(1), and one Nb(1) atom. In the fourth S site, S(4) is bonded to one Mg(1), one Ti(1), and two equivalent Nb(1) atoms to form distorted SMgTiNb2 tetrahedra that share corners with five equivalent S(1)Mg2TiNb2 square pyramids, corners with two equivalent S(4)MgTiNb2 tetrahedra, and  an edgeedge with one S(1)Mg2TiNb2 square pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiNbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.444
_cell_length_b   7.018
_cell_length_c   7.416
_cell_angle_alpha   63.554
_cell_angle_beta   103.329
_cell_angle_gamma   119.388
_symmetry_Int_Tables_number   1
_cell_volume   139.827
_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  0.363  0.079  0.565  1.0
  Ti  Ti1  1  0.954  0.946  0.015  1.0
  Nb  Nb2  1  0.039  0.537  0.002  1.0
  S  S3  1  0.652  0.778  0.747  1.0
  S  S4  1  0.343  0.720  0.247  1.0
  S  S5  1  0.656  0.248  0.813  1.0
  S  S6  1  0.332  0.231  0.203  1.0
[/CIF]
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The crystal structure described by MgTiNbS4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a rectangular see-saw-like geometry to one S(3), one S(4), and two equivalent S(1) atoms. Ti(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form distorted TiS6 octahedra that share edges with two equivalent Ti(1)S6 octahedra and edges with four equivalent Nb(1)S6 octahedra. Nb(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form distorted NbS6 octahedra that share edges with two equivalent Nb(1)S6 octahedra and edges with four equivalent Ti(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Nb(1) atoms to form SMg2TiNb2 square pyramids that share corners with five equivalent S(4)MgTiNb2 tetrahedra, edges with two equivalent S(1)Mg2TiNb2 square pyramids, and  an edgeedge with one S(4)MgTiNb2 tetrahedra. In the second S site, S(2) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Nb(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Ti(1), and one Nb(1) atom. In the fourth S site, S(4) is bonded to one Mg(1), one Ti(1), and two equivalent Nb(1) atoms to form distorted SMgTiNb2 tetrahedra that share corners with five equivalent S(1)Mg2TiNb2 square pyramids, corners with two equivalent S(4)MgTiNb2 tetrahedra, and  an edgeedge with one S(1)Mg2TiNb2 square pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiNbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.444
_cell_length_b   7.018
_cell_length_c   7.416
_cell_angle_alpha   63.554
_cell_angle_beta   103.329
_cell_angle_gamma   119.388
_symmetry_Int_Tables_number   1
_cell_volume   139.827
_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  0.363  0.079  0.565  1.0
  Ti  Ti1  1  0.954  0.946  0.015  1.0
  Nb  Nb2  1  0.039  0.537  0.002  1.0
  S  S3  1  0.652  0.778  0.747  1.0
  S  S4  1  0.343  0.720  0.247  1.0
  S  S5  1  0.656  0.248  0.813  1.0
  S  S6  1  0.332  0.231  0.203  1.0
[/CIF]
.