The crystal structure described by Mg(ScS2)2 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to two equivalent S(3), two equivalent S(4), and three equivalent S(1) atoms to form distorted MgS7 pentagonal bipyramids that share corners with four equivalent Sc(1)S6 octahedra, corners with four equivalent Sc(2)S6 octahedra,  an edgeedge with one Sc(1)S6 octahedra, edges with four equivalent Sc(2)S6 octahedra, edges with two equivalent Mg(1)S7 pentagonal bipyramids, and faces with two equivalent Mg(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 11-65°. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one S(3), two equivalent S(4), and three equivalent S(2) atoms to form ScS6 octahedra that share corners with three equivalent Sc(2)S6 octahedra, corners with four equivalent Mg(1)S7 pentagonal bipyramids, edges with two equivalent Sc(2)S6 octahedra, edges with four equivalent Sc(1)S6 octahedra, and  an edgeedge with one Mg(1)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 52-59°. In the second Sc site, Sc(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form ScS6 octahedra that share corners with three equivalent Sc(1)S6 octahedra, corners with four equivalent Mg(1)S7 pentagonal bipyramids, edges with two equivalent Sc(1)S6 octahedra, edges with two equivalent Sc(2)S6 octahedra, and edges with four equivalent Mg(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 52-59°. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Mg(1) and two equivalent Sc(2) atoms to form SMg3Sc2 square pyramids that share corners with two equivalent S(4)Mg2Sc3 square pyramids, corners with six equivalent S(3)Mg2Sc3 trigonal bipyramids, edges with three equivalent S(4)Mg2Sc3 square pyramids, edges with four equivalent S(1)Mg3Sc2 square pyramids, and edges with two equivalent S(3)Mg2Sc3 trigonal bipyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Sc(2) and three equivalent Sc(1) atoms. In the third S site, S(3) is bonded to two equivalent Mg(1), one Sc(1), and two equivalent Sc(2) atoms to form distorted SMg2Sc3 trigonal bipyramids that share corners with two equivalent S(4)Mg2Sc3 square pyramids, corners with six equivalent S(1)Mg3Sc2 square pyramids, edges with two equivalent S(1)Mg3Sc2 square pyramids, edges with three equivalent S(4)Mg2Sc3 square pyramids, and edges with two equivalent S(3)Mg2Sc3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Mg(1), one Sc(2), and two equivalent Sc(1) atoms to form SMg2Sc3 square pyramids that share corners with two equivalent S(1)Mg3Sc2 square pyramids, corners with two equivalent S(3)Mg2Sc3 trigonal bipyramids, edges with two equivalent S(4)Mg2Sc3 square pyramids, edges with three equivalent S(1)Mg3Sc2 square pyramids, and edges with three equivalent S(3)Mg2Sc3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(ScS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.639
_cell_length_b   12.105
_cell_length_c   12.580
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   554.145
_cell_formula_units_Z   4
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  0.750  0.125  0.425  1.0
  Mg  Mg1  1  0.250  0.875  0.575  1.0
  Mg  Mg2  1  0.250  0.375  0.925  1.0
  Mg  Mg3  1  0.750  0.625  0.075  1.0
  Sc  Sc4  1  0.250  0.110  0.079  1.0
  Sc  Sc5  1  0.750  0.890  0.921  1.0
  Sc  Sc6  1  0.750  0.390  0.579  1.0
  Sc  Sc7  1  0.250  0.610  0.421  1.0
  Sc  Sc8  1  0.250  0.147  0.702  1.0
  Sc  Sc9  1  0.750  0.853  0.298  1.0
  Sc  Sc10  1  0.750  0.353  0.202  1.0
  Sc  Sc11  1  0.250  0.647  0.798  1.0
  S  S12  1  0.750  0.025  0.614  1.0
  S  S13  1  0.250  0.975  0.386  1.0
  S  S14  1  0.250  0.475  0.114  1.0
  S  S15  1  0.750  0.525  0.886  1.0
  S  S16  1  0.250  0.033  0.881  1.0
  S  S17  1  0.750  0.967  0.119  1.0
  S  S18  1  0.750  0.467  0.381  1.0
  S  S19  1  0.250  0.533  0.619  1.0
  S  S20  1  0.250  0.217  0.259  1.0
  S  S21  1  0.750  0.783  0.741  1.0
  S  S22  1  0.750  0.283  0.759  1.0
  S  S23  1  0.250  0.717  0.241  1.0
  S  S24  1  0.750  0.249  0.022  1.0
  S  S25  1  0.250  0.751  0.978  1.0
  S  S26  1  0.250  0.251  0.522  1.0
  S  S27  1  0.750  0.749  0.478  1.0
[/CIF]
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The crystal structure described by Mg(ScS2)2 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to two equivalent S(3), two equivalent S(4), and three equivalent S(1) atoms to form distorted MgS7 pentagonal bipyramids that share corners with four equivalent Sc(1)S6 octahedra, corners with four equivalent Sc(2)S6 octahedra,  an edgeedge with one Sc(1)S6 octahedra, edges with four equivalent Sc(2)S6 octahedra, edges with two equivalent Mg(1)S7 pentagonal bipyramids, and faces with two equivalent Mg(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 11-65°. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one S(3), two equivalent S(4), and three equivalent S(2) atoms to form ScS6 octahedra that share corners with three equivalent Sc(2)S6 octahedra, corners with four equivalent Mg(1)S7 pentagonal bipyramids, edges with two equivalent Sc(2)S6 octahedra, edges with four equivalent Sc(1)S6 octahedra, and  an edgeedge with one Mg(1)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 52-59°. In the second Sc site, Sc(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form ScS6 octahedra that share corners with three equivalent Sc(1)S6 octahedra, corners with four equivalent Mg(1)S7 pentagonal bipyramids, edges with two equivalent Sc(1)S6 octahedra, edges with two equivalent Sc(2)S6 octahedra, and edges with four equivalent Mg(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 52-59°. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Mg(1) and two equivalent Sc(2) atoms to form SMg3Sc2 square pyramids that share corners with two equivalent S(4)Mg2Sc3 square pyramids, corners with six equivalent S(3)Mg2Sc3 trigonal bipyramids, edges with three equivalent S(4)Mg2Sc3 square pyramids, edges with four equivalent S(1)Mg3Sc2 square pyramids, and edges with two equivalent S(3)Mg2Sc3 trigonal bipyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Sc(2) and three equivalent Sc(1) atoms. In the third S site, S(3) is bonded to two equivalent Mg(1), one Sc(1), and two equivalent Sc(2) atoms to form distorted SMg2Sc3 trigonal bipyramids that share corners with two equivalent S(4)Mg2Sc3 square pyramids, corners with six equivalent S(1)Mg3Sc2 square pyramids, edges with two equivalent S(1)Mg3Sc2 square pyramids, edges with three equivalent S(4)Mg2Sc3 square pyramids, and edges with two equivalent S(3)Mg2Sc3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Mg(1), one Sc(2), and two equivalent Sc(1) atoms to form SMg2Sc3 square pyramids that share corners with two equivalent S(1)Mg3Sc2 square pyramids, corners with two equivalent S(3)Mg2Sc3 trigonal bipyramids, edges with two equivalent S(4)Mg2Sc3 square pyramids, edges with three equivalent S(1)Mg3Sc2 square pyramids, and edges with three equivalent S(3)Mg2Sc3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(ScS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.639
_cell_length_b   12.105
_cell_length_c   12.580
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   554.145
_cell_formula_units_Z   4
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  0.750  0.125  0.425  1.0
  Mg  Mg1  1  0.250  0.875  0.575  1.0
  Mg  Mg2  1  0.250  0.375  0.925  1.0
  Mg  Mg3  1  0.750  0.625  0.075  1.0
  Sc  Sc4  1  0.250  0.110  0.079  1.0
  Sc  Sc5  1  0.750  0.890  0.921  1.0
  Sc  Sc6  1  0.750  0.390  0.579  1.0
  Sc  Sc7  1  0.250  0.610  0.421  1.0
  Sc  Sc8  1  0.250  0.147  0.702  1.0
  Sc  Sc9  1  0.750  0.853  0.298  1.0
  Sc  Sc10  1  0.750  0.353  0.202  1.0
  Sc  Sc11  1  0.250  0.647  0.798  1.0
  S  S12  1  0.750  0.025  0.614  1.0
  S  S13  1  0.250  0.975  0.386  1.0
  S  S14  1  0.250  0.475  0.114  1.0
  S  S15  1  0.750  0.525  0.886  1.0
  S  S16  1  0.250  0.033  0.881  1.0
  S  S17  1  0.750  0.967  0.119  1.0
  S  S18  1  0.750  0.467  0.381  1.0
  S  S19  1  0.250  0.533  0.619  1.0
  S  S20  1  0.250  0.217  0.259  1.0
  S  S21  1  0.750  0.783  0.741  1.0
  S  S22  1  0.750  0.283  0.759  1.0
  S  S23  1  0.250  0.717  0.241  1.0
  S  S24  1  0.750  0.249  0.022  1.0
  S  S25  1  0.250  0.751  0.978  1.0
  S  S26  1  0.250  0.251  0.522  1.0
  S  S27  1  0.750  0.749  0.478  1.0
[/CIF]
.