The crystal structure described by Mg2WIn3S8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(1), one S(5), one S(6), and one S(8) atom to form MgS4 tetrahedra that share corners with three equivalent W(1)S6 octahedra, corners with three equivalent In(1)S6 octahedra, corners with three equivalent In(2)S6 octahedra, and corners with three equivalent In(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. In the second Mg site, Mg(2) is bonded to one S(2), one S(3), one S(4), and one S(7) atom to form MgS4 tetrahedra that share corners with three equivalent W(1)S6 octahedra, corners with three equivalent In(1)S6 octahedra, corners with three equivalent In(2)S6 octahedra, and corners with three equivalent In(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. W(1) is bonded to one S(1), one S(2), one S(4), one S(6), one S(7), and one S(8) atom 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 In(1)S6 octahedra, edges with two equivalent In(2)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. There are three inequivalent In sites. In the first In site, In(1) is bonded to one S(2), one S(3), one S(4), one S(5), one S(6), and one S(8) atom to form InS6 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, edges with two equivalent In(2)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. In the second In site, In(2) is bonded to one S(1), one S(3), one S(4), one S(5), one S(6), and one S(7) atom to form InS6 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, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. In the third In site, In(3) is bonded to one S(1), one S(2), one S(3), one S(5), one S(7), and one S(8) atom to form InS6 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, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent In(2)S6 octahedra. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one W(1), one In(2), and one In(3) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one W(1), one In(1), and one In(3) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one In(1), one In(2), and one In(3) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one W(1), one In(1), and one In(2) atom. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one In(1), one In(2), and one In(3) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one W(1), one In(1), and one In(2) atom. In the seventh S site, S(7) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one W(1), one In(2), and one In(3) atom. In the eighth S site, S(8) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one W(1), one In(1), and one In(3) atom. is represented by the CIF file [CIF]
data_Mg2In3WS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.492
_cell_length_b   7.592
_cell_length_c   7.498
_cell_angle_alpha   60.257
_cell_angle_beta   59.924
_cell_angle_gamma   60.411
_symmetry_Int_Tables_number   1
_cell_volume   302.923
_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
  In  In2  1  0.500  0.500  0.500  1.0
  In  In3  1  0.501  0.500  0.999  1.0
  In  In4  1  0.999  0.500  0.500  1.0
  W  W5  1  0.501  1.000  0.500  1.0
  S  S6  1  0.732  0.760  0.733  1.0
  S  S7  1  0.268  0.241  0.724  1.0
  S  S8  1  0.256  0.731  0.256  1.0
  S  S9  1  0.724  0.240  0.268  1.0
  S  S10  1  0.744  0.269  0.743  1.0
  S  S11  1  0.276  0.760  0.732  1.0
  S  S12  1  0.268  0.240  0.268  1.0
  S  S13  1  0.732  0.759  0.276  1.0
[/CIF]
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The crystal structure described by Mg2WIn3S8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(1), one S(5), one S(6), and one S(8) atom to form MgS4 tetrahedra that share corners with three equivalent W(1)S6 octahedra, corners with three equivalent In(1)S6 octahedra, corners with three equivalent In(2)S6 octahedra, and corners with three equivalent In(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. In the second Mg site, Mg(2) is bonded to one S(2), one S(3), one S(4), and one S(7) atom to form MgS4 tetrahedra that share corners with three equivalent W(1)S6 octahedra, corners with three equivalent In(1)S6 octahedra, corners with three equivalent In(2)S6 octahedra, and corners with three equivalent In(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. W(1) is bonded to one S(1), one S(2), one S(4), one S(6), one S(7), and one S(8) atom 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 In(1)S6 octahedra, edges with two equivalent In(2)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. There are three inequivalent In sites. In the first In site, In(1) is bonded to one S(2), one S(3), one S(4), one S(5), one S(6), and one S(8) atom to form InS6 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, edges with two equivalent In(2)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. In the second In site, In(2) is bonded to one S(1), one S(3), one S(4), one S(5), one S(6), and one S(7) atom to form InS6 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, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent In(3)S6 octahedra. In the third In site, In(3) is bonded to one S(1), one S(2), one S(3), one S(5), one S(7), and one S(8) atom to form InS6 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, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent In(2)S6 octahedra. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one W(1), one In(2), and one In(3) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one W(1), one In(1), and one In(3) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one In(1), one In(2), and one In(3) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one W(1), one In(1), and one In(2) atom. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one In(1), one In(2), and one In(3) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one W(1), one In(1), and one In(2) atom. In the seventh S site, S(7) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one W(1), one In(2), and one In(3) atom. In the eighth S site, S(8) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one W(1), one In(1), and one In(3) atom. is represented by the CIF file [CIF]
data_Mg2In3WS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.492
_cell_length_b   7.592
_cell_length_c   7.498
_cell_angle_alpha   60.257
_cell_angle_beta   59.924
_cell_angle_gamma   60.411
_symmetry_Int_Tables_number   1
_cell_volume   302.923
_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
  In  In2  1  0.500  0.500  0.500  1.0
  In  In3  1  0.501  0.500  0.999  1.0
  In  In4  1  0.999  0.500  0.500  1.0
  W  W5  1  0.501  1.000  0.500  1.0
  S  S6  1  0.732  0.760  0.733  1.0
  S  S7  1  0.268  0.241  0.724  1.0
  S  S8  1  0.256  0.731  0.256  1.0
  S  S9  1  0.724  0.240  0.268  1.0
  S  S10  1  0.744  0.269  0.743  1.0
  S  S11  1  0.276  0.760  0.732  1.0
  S  S12  1  0.268  0.240  0.268  1.0
  S  S13  1  0.732  0.759  0.276  1.0
[/CIF]
.