The material structure described by Mg2ScW3S8 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 trigonal pyramids that share corners with three equivalent Sc(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-58°. In the second Mg site, Mg(2) is bonded in a rectangular see-saw-like geometry to one S(2), one S(3), one S(4), and one S(7) atom. Sc(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 distorted ScS6 octahedra that share corners with three equivalent Mg(1)S4 trigonal pyramids. There are three inequivalent W sites. In the first W site, W(1) is bonded in a 6-coordinate geometry to one S(1), one S(3), one S(4), one S(5), one S(6), and one S(7) atom. In the second W site, W(2) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(5), one S(7), and one S(8) atom. In the third W site, W(3) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(4), one S(6), one S(7), and one S(8) atom. There are eight 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 W(3) atom. In the second S site, S(2) is bonded to one Mg(2), one Sc(1), one W(2), and one W(3) atom to form a mixture of distorted edge and corner-sharing SMgScW2 trigonal pyramids. In the third S site, S(3) is bonded to one Mg(2), one Sc(1), one W(1), and one W(2) atom to form a mixture of distorted edge and corner-sharing SMgScW2 trigonal pyramids. In the fourth S site, S(4) is bonded to one Mg(2), one Sc(1), one W(1), and one W(3) atom to form a mixture of distorted edge and corner-sharing SMgScW2 trigonal pyramids. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Mg(1), one Sc(1), one W(1), and one W(2) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Mg(1), one Sc(1), one W(1), and one W(3) atom. In the seventh S site, S(7) is bonded in a distorted single-bond geometry to one Mg(2), one W(1), one W(2), and one W(3) atom. In the eighth S site, S(8) is bonded to one Mg(1), one Sc(1), one W(2), and one W(3) atom to form distorted corner-sharing SMgScW2 tetrahedra. is represented by the CIF card [CIF]
data_Mg2ScW3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.450
_cell_length_b   7.455
_cell_length_c   7.460
_cell_angle_alpha   56.594
_cell_angle_beta   56.530
_cell_angle_gamma   56.840
_symmetry_Int_Tables_number   1
_cell_volume   270.341
_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  0.896  0.895  0.903  1.0
  Mg  Mg1  1  0.138  0.141  0.148  1.0
  Sc  Sc2  1  0.471  0.471  0.475  1.0
  W  W3  1  0.537  0.536  0.935  1.0
  W  W4  1  0.948  0.531  0.535  1.0
  W  W5  1  0.532  0.948  0.535  1.0
  S  S6  1  0.764  0.763  0.758  1.0
  S  S7  1  0.228  0.228  0.743  1.0
  S  S8  1  0.234  0.738  0.226  1.0
  S  S9  1  0.737  0.234  0.226  1.0
  S  S10  1  0.727  0.289  0.723  1.0
  S  S11  1  0.290  0.727  0.723  1.0
  S  S12  1  0.274  0.275  0.273  1.0
  S  S13  1  0.724  0.725  0.298  1.0
[/CIF]
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The material structure described by Mg2ScW3S8 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 trigonal pyramids that share corners with three equivalent Sc(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-58°. In the second Mg site, Mg(2) is bonded in a rectangular see-saw-like geometry to one S(2), one S(3), one S(4), and one S(7) atom. Sc(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 distorted ScS6 octahedra that share corners with three equivalent Mg(1)S4 trigonal pyramids. There are three inequivalent W sites. In the first W site, W(1) is bonded in a 6-coordinate geometry to one S(1), one S(3), one S(4), one S(5), one S(6), and one S(7) atom. In the second W site, W(2) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(5), one S(7), and one S(8) atom. In the third W site, W(3) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(4), one S(6), one S(7), and one S(8) atom. There are eight 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 W(3) atom. In the second S site, S(2) is bonded to one Mg(2), one Sc(1), one W(2), and one W(3) atom to form a mixture of distorted edge and corner-sharing SMgScW2 trigonal pyramids. In the third S site, S(3) is bonded to one Mg(2), one Sc(1), one W(1), and one W(2) atom to form a mixture of distorted edge and corner-sharing SMgScW2 trigonal pyramids. In the fourth S site, S(4) is bonded to one Mg(2), one Sc(1), one W(1), and one W(3) atom to form a mixture of distorted edge and corner-sharing SMgScW2 trigonal pyramids. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Mg(1), one Sc(1), one W(1), and one W(2) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Mg(1), one Sc(1), one W(1), and one W(3) atom. In the seventh S site, S(7) is bonded in a distorted single-bond geometry to one Mg(2), one W(1), one W(2), and one W(3) atom. In the eighth S site, S(8) is bonded to one Mg(1), one Sc(1), one W(2), and one W(3) atom to form distorted corner-sharing SMgScW2 tetrahedra. is represented by the CIF card [CIF]
data_Mg2ScW3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.450
_cell_length_b   7.455
_cell_length_c   7.460
_cell_angle_alpha   56.594
_cell_angle_beta   56.530
_cell_angle_gamma   56.840
_symmetry_Int_Tables_number   1
_cell_volume   270.341
_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  0.896  0.895  0.903  1.0
  Mg  Mg1  1  0.138  0.141  0.148  1.0
  Sc  Sc2  1  0.471  0.471  0.475  1.0
  W  W3  1  0.537  0.536  0.935  1.0
  W  W4  1  0.948  0.531  0.535  1.0
  W  W5  1  0.532  0.948  0.535  1.0
  S  S6  1  0.764  0.763  0.758  1.0
  S  S7  1  0.228  0.228  0.743  1.0
  S  S8  1  0.234  0.738  0.226  1.0
  S  S9  1  0.737  0.234  0.226  1.0
  S  S10  1  0.727  0.289  0.723  1.0
  S  S11  1  0.290  0.727  0.723  1.0
  S  S12  1  0.274  0.275  0.273  1.0
  S  S13  1  0.724  0.725  0.298  1.0
[/CIF]
.