The crystal structure described by Mg2WAl3S8 is Hausmannite-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent W(1)S6 octahedra and corners with nine equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. W(1) is bonded to six equivalent S(1) atoms to form WS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Al(1)S6 octahedra. Al(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form AlS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent W(1)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), one W(1), and two equivalent Al(1) atoms. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Al(1) atoms to form distorted corner-sharing SMgAl3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2Al3WS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.235
_cell_length_b   7.338
_cell_length_c   7.235
_cell_angle_alpha   60.463
_cell_angle_beta   59.999
_cell_angle_gamma   60.464
_symmetry_Int_Tables_number   1
_cell_volume   273.493
_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  0.879  0.874  1.0
  Mg  Mg1  1  0.126  0.121  0.126  1.0
  Al  Al2  1  0.500  0.500  0.500  1.0
  Al  Al3  1  0.500  0.500  0.000  1.0
  Al  Al4  1  0.000  0.500  0.500  1.0
  W  W5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.740  0.732  0.740  1.0
  S  S7  1  0.260  0.268  0.713  1.0
  S  S8  1  0.262  0.715  0.262  1.0
  S  S9  1  0.713  0.268  0.260  1.0
  S  S10  1  0.738  0.286  0.738  1.0
  S  S11  1  0.287  0.732  0.740  1.0
  S  S12  1  0.260  0.268  0.260  1.0
  S  S13  1  0.740  0.732  0.287  1.0
[/CIF]
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The crystal structure described by Mg2WAl3S8 is Hausmannite-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent W(1)S6 octahedra and corners with nine equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. W(1) is bonded to six equivalent S(1) atoms to form WS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Al(1)S6 octahedra. Al(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form AlS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent W(1)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), one W(1), and two equivalent Al(1) atoms. In the second S site, S(2) is bonded to one Mg(1) and three equivalent Al(1) atoms to form distorted corner-sharing SMgAl3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2Al3WS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.235
_cell_length_b   7.338
_cell_length_c   7.235
_cell_angle_alpha   60.463
_cell_angle_beta   59.999
_cell_angle_gamma   60.464
_symmetry_Int_Tables_number   1
_cell_volume   273.493
_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  0.879  0.874  1.0
  Mg  Mg1  1  0.126  0.121  0.126  1.0
  Al  Al2  1  0.500  0.500  0.500  1.0
  Al  Al3  1  0.500  0.500  0.000  1.0
  Al  Al4  1  0.000  0.500  0.500  1.0
  W  W5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.740  0.732  0.740  1.0
  S  S7  1  0.260  0.268  0.713  1.0
  S  S8  1  0.262  0.715  0.262  1.0
  S  S9  1  0.713  0.268  0.260  1.0
  S  S10  1  0.738  0.286  0.738  1.0
  S  S11  1  0.287  0.732  0.740  1.0
  S  S12  1  0.260  0.268  0.260  1.0
  S  S13  1  0.740  0.732  0.287  1.0
[/CIF]
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