The material structure described by MgWAlS4 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(5), one S(6), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent W(1)S6 octahedra, corners with three equivalent W(2)S6 octahedra, and corners with six equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-66°. In the second Mg site, Mg(2) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form MgS4 tetrahedra that share corners with three equivalent W(1)S6 octahedra, corners with three equivalent W(2)S6 octahedra, and corners with six equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. There are two inequivalent W sites. In the first W site, W(1) is bonded to one S(3), one S(5), two equivalent S(1), and two equivalent S(4) atoms to form distorted 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(2)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. In the second W site, W(2) is bonded to one S(2), one S(6), two equivalent S(1), and two equivalent S(4) atoms to form distorted 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 Al(1)S6 octahedra. Al(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form AlS6 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 W(2)S6 octahedra, and edges with two equivalent Al(1)S6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), one W(1), one W(2), and one Al(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one W(2), and two equivalent Al(1) atoms. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one W(1), and two equivalent Al(1) atoms. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mg(2), one W(1), one W(2), and one Al(1) atom. In the fifth S site, S(5) is bonded to one Mg(1), one W(1), and two equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing SMgAl2W tetrahedra. In the sixth S site, S(6) is bonded to one Mg(1), one W(2), and two equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing SMgAl2W tetrahedra. is represented by the CIF card [CIF]
data_MgAlWS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.345
_cell_length_b   7.332
_cell_length_c   7.332
_cell_angle_alpha   55.722
_cell_angle_beta   59.942
_cell_angle_gamma   59.940
_symmetry_Int_Tables_number   1
_cell_volume   268.867
_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  0.864  0.887  0.886  1.0
  Mg  Mg1  1  0.108  0.141  0.142  1.0
  Al  Al2  1  0.500  0.490  0.490  1.0
  Al  Al3  1  0.020  0.490  0.490  1.0
  W  W4  1  0.498  0.553  0.951  1.0
  W  W5  1  0.498  0.951  0.553  1.0
  S  S6  1  0.790  0.723  0.724  1.0
  S  S7  1  0.269  0.236  0.726  1.0
  S  S8  1  0.269  0.726  0.236  1.0
  S  S9  1  0.704  0.267  0.267  1.0
  S  S10  1  0.728  0.299  0.745  1.0
  S  S11  1  0.262  0.723  0.724  1.0
  S  S12  1  0.263  0.267  0.267  1.0
  S  S13  1  0.727  0.745  0.300  1.0
[/CIF]
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The material structure described by MgWAlS4 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(5), one S(6), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent W(1)S6 octahedra, corners with three equivalent W(2)S6 octahedra, and corners with six equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-66°. In the second Mg site, Mg(2) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form MgS4 tetrahedra that share corners with three equivalent W(1)S6 octahedra, corners with three equivalent W(2)S6 octahedra, and corners with six equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. There are two inequivalent W sites. In the first W site, W(1) is bonded to one S(3), one S(5), two equivalent S(1), and two equivalent S(4) atoms to form distorted 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(2)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. In the second W site, W(2) is bonded to one S(2), one S(6), two equivalent S(1), and two equivalent S(4) atoms to form distorted 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 Al(1)S6 octahedra. Al(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form AlS6 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 W(2)S6 octahedra, and edges with two equivalent Al(1)S6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), one W(1), one W(2), and one Al(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one W(2), and two equivalent Al(1) atoms. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), one W(1), and two equivalent Al(1) atoms. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mg(2), one W(1), one W(2), and one Al(1) atom. In the fifth S site, S(5) is bonded to one Mg(1), one W(1), and two equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing SMgAl2W tetrahedra. In the sixth S site, S(6) is bonded to one Mg(1), one W(2), and two equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing SMgAl2W tetrahedra. is represented by the CIF card [CIF]
data_MgAlWS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.345
_cell_length_b   7.332
_cell_length_c   7.332
_cell_angle_alpha   55.722
_cell_angle_beta   59.942
_cell_angle_gamma   59.940
_symmetry_Int_Tables_number   1
_cell_volume   268.867
_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  0.864  0.887  0.886  1.0
  Mg  Mg1  1  0.108  0.141  0.142  1.0
  Al  Al2  1  0.500  0.490  0.490  1.0
  Al  Al3  1  0.020  0.490  0.490  1.0
  W  W4  1  0.498  0.553  0.951  1.0
  W  W5  1  0.498  0.951  0.553  1.0
  S  S6  1  0.790  0.723  0.724  1.0
  S  S7  1  0.269  0.236  0.726  1.0
  S  S8  1  0.269  0.726  0.236  1.0
  S  S9  1  0.704  0.267  0.267  1.0
  S  S10  1  0.728  0.299  0.745  1.0
  S  S11  1  0.262  0.723  0.724  1.0
  S  S12  1  0.263  0.267  0.267  1.0
  S  S13  1  0.727  0.745  0.300  1.0
[/CIF]
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