The crystal structure described by Sc4N2S3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to three equivalent N(1), one S(1), and two equivalent S(2) atoms. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one N(1), two equivalent S(1), and three equivalent S(2) atoms. N(1) is bonded to one Sc(2) and three equivalent Sc(1) atoms to form NSc4 tetrahedra that share  a cornercorner with one S(1)Sc6 octahedra, corners with seven equivalent S(2)Sc5 square pyramids, corners with two equivalent N(1)Sc4 tetrahedra, edges with two equivalent S(1)Sc6 octahedra,  an edgeedge with one S(2)Sc5 square pyramid, and edges with two equivalent N(1)Sc4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sc(1) and four equivalent Sc(2) atoms to form SSc6 octahedra that share corners with four equivalent S(2)Sc5 square pyramids, corners with two equivalent N(1)Sc4 tetrahedra, edges with two equivalent S(1)Sc6 octahedra, edges with six equivalent S(2)Sc5 square pyramids, and edges with four equivalent N(1)Sc4 tetrahedra. In the second S site, S(2) is bonded to two equivalent Sc(1) and three equivalent Sc(2) atoms to form SSc5 square pyramids that share corners with two equivalent S(1)Sc6 octahedra, corners with seven equivalent N(1)Sc4 tetrahedra, edges with three equivalent S(1)Sc6 octahedra, edges with four equivalent S(2)Sc5 square pyramids, and  an edgeedge with one N(1)Sc4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. is represented by the CIF card [CIF]
data_Sc4S3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.322
_cell_length_b   3.592
_cell_length_c   9.771
_cell_angle_alpha   90.000
_cell_angle_beta   50.307
_cell_angle_gamma   73.496
_symmetry_Int_Tables_number   1
_cell_volume   158.659
_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
  Sc  Sc0  1  0.233  0.883  0.649  1.0
  Sc  Sc1  1  0.767  0.117  0.351  1.0
  Sc  Sc2  1  0.574  0.713  0.151  1.0
  Sc  Sc3  1  0.426  0.287  0.849  1.0
  S  S4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.787  0.607  0.782  1.0
  S  S6  1  0.213  0.393  0.218  1.0
  N  N7  1  0.549  0.726  0.366  1.0
  N  N8  1  0.451  0.274  0.634  1.0
[/CIF]
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The crystal structure described by Sc4N2S3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to three equivalent N(1), one S(1), and two equivalent S(2) atoms. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one N(1), two equivalent S(1), and three equivalent S(2) atoms. N(1) is bonded to one Sc(2) and three equivalent Sc(1) atoms to form NSc4 tetrahedra that share  a cornercorner with one S(1)Sc6 octahedra, corners with seven equivalent S(2)Sc5 square pyramids, corners with two equivalent N(1)Sc4 tetrahedra, edges with two equivalent S(1)Sc6 octahedra,  an edgeedge with one S(2)Sc5 square pyramid, and edges with two equivalent N(1)Sc4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sc(1) and four equivalent Sc(2) atoms to form SSc6 octahedra that share corners with four equivalent S(2)Sc5 square pyramids, corners with two equivalent N(1)Sc4 tetrahedra, edges with two equivalent S(1)Sc6 octahedra, edges with six equivalent S(2)Sc5 square pyramids, and edges with four equivalent N(1)Sc4 tetrahedra. In the second S site, S(2) is bonded to two equivalent Sc(1) and three equivalent Sc(2) atoms to form SSc5 square pyramids that share corners with two equivalent S(1)Sc6 octahedra, corners with seven equivalent N(1)Sc4 tetrahedra, edges with three equivalent S(1)Sc6 octahedra, edges with four equivalent S(2)Sc5 square pyramids, and  an edgeedge with one N(1)Sc4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. is represented by the CIF card [CIF]
data_Sc4S3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.322
_cell_length_b   3.592
_cell_length_c   9.771
_cell_angle_alpha   90.000
_cell_angle_beta   50.307
_cell_angle_gamma   73.496
_symmetry_Int_Tables_number   1
_cell_volume   158.659
_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
  Sc  Sc0  1  0.233  0.883  0.649  1.0
  Sc  Sc1  1  0.767  0.117  0.351  1.0
  Sc  Sc2  1  0.574  0.713  0.151  1.0
  Sc  Sc3  1  0.426  0.287  0.849  1.0
  S  S4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.787  0.607  0.782  1.0
  S  S6  1  0.213  0.393  0.218  1.0
  N  N7  1  0.549  0.726  0.366  1.0
  N  N8  1  0.451  0.274  0.634  1.0
[/CIF]
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