The structure described by MgScS3 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MgS6 octahedra that share corners with eight equivalent Sc(1)S4 tetrahedra and edges with three equivalent Mg(1)S6 octahedra. Sc(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted ScS4 tetrahedra that share corners with eight equivalent Mg(1)S6 octahedra and  an edgeedge with one Sc(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-78°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one Sc(1) atom. In the second S site, S(2) is bonded to two equivalent Mg(1) and two equivalent Sc(1) atoms to form edge-sharing SMg2Sc2 trigonal pyramids. is represented by the CIF card [CIF]
data_MgScS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.851
_cell_length_b   6.851
_cell_length_c   6.797
_cell_angle_alpha   75.339
_cell_angle_beta   75.339
_cell_angle_gamma   119.273
_symmetry_Int_Tables_number   1
_cell_volume   240.868
_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  0.658  0.342  0.000  1.0
  Mg  Mg1  1  0.342  0.658  0.000  1.0
  Sc  Sc2  1  0.918  0.918  0.291  1.0
  Sc  Sc3  1  0.082  0.082  0.709  1.0
  S  S4  1  0.615  0.932  0.175  1.0
  S  S5  1  0.385  0.068  0.825  1.0
  S  S6  1  0.068  0.385  0.825  1.0
  S  S7  1  0.932  0.615  0.175  1.0
  S  S8  1  0.718  0.718  0.713  1.0
  S  S9  1  0.282  0.282  0.287  1.0
[/CIF]
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The structure described by MgScS3 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MgS6 octahedra that share corners with eight equivalent Sc(1)S4 tetrahedra and edges with three equivalent Mg(1)S6 octahedra. Sc(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted ScS4 tetrahedra that share corners with eight equivalent Mg(1)S6 octahedra and  an edgeedge with one Sc(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-78°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one Sc(1) atom. In the second S site, S(2) is bonded to two equivalent Mg(1) and two equivalent Sc(1) atoms to form edge-sharing SMg2Sc2 trigonal pyramids. is represented by the CIF card [CIF]
data_MgScS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.851
_cell_length_b   6.851
_cell_length_c   6.797
_cell_angle_alpha   75.339
_cell_angle_beta   75.339
_cell_angle_gamma   119.273
_symmetry_Int_Tables_number   1
_cell_volume   240.868
_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  0.658  0.342  0.000  1.0
  Mg  Mg1  1  0.342  0.658  0.000  1.0
  Sc  Sc2  1  0.918  0.918  0.291  1.0
  Sc  Sc3  1  0.082  0.082  0.709  1.0
  S  S4  1  0.615  0.932  0.175  1.0
  S  S5  1  0.385  0.068  0.825  1.0
  S  S6  1  0.068  0.385  0.825  1.0
  S  S7  1  0.932  0.615  0.175  1.0
  S  S8  1  0.718  0.718  0.713  1.0
  S  S9  1  0.282  0.282  0.287  1.0
[/CIF]
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