The crystal structure described by MgTiWS4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form MgS4 tetrahedra that share corners with six equivalent Ti(1)S6 octahedra and corners with six equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. In the second Mg site, Mg(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form MgS4 tetrahedra that share corners with six equivalent Ti(1)S6 octahedra and corners with six equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. Ti(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent W(1)S6 octahedra. W(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form WS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent W(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 in a 4-coordinate geometry to one Mg(1), two equivalent Ti(1), and one W(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one Ti(1), and two equivalent W(1) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mg(2), two equivalent Ti(1), and one W(1) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent W(1) atoms. is represented by the CIF card [CIF]
data_MgTiWS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.143
_cell_length_b   7.306
_cell_length_c   7.310
_cell_angle_alpha   60.919
_cell_angle_beta   60.754
_cell_angle_gamma   60.720
_symmetry_Int_Tables_number   1
_cell_volume   274.566
_cell_formula_units_Z   2
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  0.876  0.877  1.0
  Mg  Mg1  1  0.126  0.124  0.123  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  W  W4  1  0.499  0.500  0.500  1.0
  W  W5  1  0.001  0.500  0.500  1.0
  S  S6  1  0.744  0.739  0.739  1.0
  S  S7  1  0.259  0.258  0.724  1.0
  S  S8  1  0.259  0.724  0.258  1.0
  S  S9  1  0.721  0.262  0.262  1.0
  S  S10  1  0.741  0.276  0.741  1.0
  S  S11  1  0.279  0.738  0.738  1.0
  S  S12  1  0.256  0.261  0.261  1.0
  S  S13  1  0.741  0.741  0.276  1.0
[/CIF]
.
The crystal structure described by MgTiWS4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form MgS4 tetrahedra that share corners with six equivalent Ti(1)S6 octahedra and corners with six equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. In the second Mg site, Mg(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form MgS4 tetrahedra that share corners with six equivalent Ti(1)S6 octahedra and corners with six equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. Ti(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent W(1)S6 octahedra. W(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form WS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent W(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 in a 4-coordinate geometry to one Mg(1), two equivalent Ti(1), and one W(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one Ti(1), and two equivalent W(1) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mg(2), two equivalent Ti(1), and one W(1) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent W(1) atoms. is represented by the CIF card [CIF]
data_MgTiWS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.143
_cell_length_b   7.306
_cell_length_c   7.310
_cell_angle_alpha   60.919
_cell_angle_beta   60.754
_cell_angle_gamma   60.720
_symmetry_Int_Tables_number   1
_cell_volume   274.566
_cell_formula_units_Z   2
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  0.876  0.877  1.0
  Mg  Mg1  1  0.126  0.124  0.123  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  W  W4  1  0.499  0.500  0.500  1.0
  W  W5  1  0.001  0.500  0.500  1.0
  S  S6  1  0.744  0.739  0.739  1.0
  S  S7  1  0.259  0.258  0.724  1.0
  S  S8  1  0.259  0.724  0.258  1.0
  S  S9  1  0.721  0.262  0.262  1.0
  S  S10  1  0.741  0.276  0.741  1.0
  S  S11  1  0.279  0.738  0.738  1.0
  S  S12  1  0.256  0.261  0.261  1.0
  S  S13  1  0.741  0.741  0.276  1.0
[/CIF]
.