The material structure described by Sc4N2S3 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent S(1), and two equivalent S(2) atoms. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to two equivalent N(1), one S(1), and three equivalent S(2) atoms. N(1) is bonded to two equivalent Sc(1) and two equivalent Sc(2) atoms to form NSc4 tetrahedra that share corners with two equivalent S(1)Sc6 octahedra, corners with two equivalent N(1)Sc4 tetrahedra, corners with four equivalent S(2)Sc5 trigonal bipyramids, edges with two equivalent S(1)Sc6 octahedra,  an edgeedge with one N(1)Sc4 tetrahedra, and edges with three equivalent S(2)Sc5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sc(2) and four equivalent Sc(1) atoms to form distorted SSc6 octahedra that share corners with four equivalent N(1)Sc4 tetrahedra, corners with ten equivalent S(2)Sc5 trigonal bipyramids, edges with two equivalent S(1)Sc6 octahedra, edges with four equivalent N(1)Sc4 tetrahedra, and edges with two equivalent S(2)Sc5 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Sc(1) and three equivalent Sc(2) atoms to form distorted SSc5 trigonal bipyramids that share corners with five equivalent S(1)Sc6 octahedra, corners with four equivalent N(1)Sc4 tetrahedra, corners with four equivalent S(2)Sc5 trigonal bipyramids,  an edgeedge with one S(1)Sc6 octahedra, edges with three equivalent N(1)Sc4 tetrahedra, and edges with two equivalent S(2)Sc5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 32-69°. is represented by the CIF file [CIF]
data_Sc4S3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.400
_cell_length_b   13.632
_cell_length_c   3.559
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   310.538
_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
  Sc  Sc0  1  0.705  0.936  0.500  1.0
  Sc  Sc1  1  0.295  0.064  0.500  1.0
  Sc  Sc2  1  0.205  0.564  0.000  1.0
  Sc  Sc3  1  0.795  0.436  0.000  1.0
  Sc  Sc4  1  0.793  0.653  0.500  1.0
  Sc  Sc5  1  0.207  0.347  0.500  1.0
  Sc  Sc6  1  0.293  0.847  0.000  1.0
  Sc  Sc7  1  0.707  0.153  0.000  1.0
  S  S8  1  0.500  0.500  0.500  1.0
  S  S9  1  0.000  0.000  0.000  1.0
  S  S10  1  0.813  0.294  0.500  1.0
  S  S11  1  0.187  0.706  0.500  1.0
  S  S12  1  0.313  0.206  0.000  1.0
  S  S13  1  0.687  0.794  0.000  1.0
  N  N14  1  0.620  0.083  0.500  1.0
  N  N15  1  0.380  0.917  0.500  1.0
  N  N16  1  0.120  0.417  0.000  1.0
  N  N17  1  0.880  0.583  0.000  1.0
[/CIF]
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The material structure described by Sc4N2S3 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent S(1), and two equivalent S(2) atoms. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to two equivalent N(1), one S(1), and three equivalent S(2) atoms. N(1) is bonded to two equivalent Sc(1) and two equivalent Sc(2) atoms to form NSc4 tetrahedra that share corners with two equivalent S(1)Sc6 octahedra, corners with two equivalent N(1)Sc4 tetrahedra, corners with four equivalent S(2)Sc5 trigonal bipyramids, edges with two equivalent S(1)Sc6 octahedra,  an edgeedge with one N(1)Sc4 tetrahedra, and edges with three equivalent S(2)Sc5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sc(2) and four equivalent Sc(1) atoms to form distorted SSc6 octahedra that share corners with four equivalent N(1)Sc4 tetrahedra, corners with ten equivalent S(2)Sc5 trigonal bipyramids, edges with two equivalent S(1)Sc6 octahedra, edges with four equivalent N(1)Sc4 tetrahedra, and edges with two equivalent S(2)Sc5 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Sc(1) and three equivalent Sc(2) atoms to form distorted SSc5 trigonal bipyramids that share corners with five equivalent S(1)Sc6 octahedra, corners with four equivalent N(1)Sc4 tetrahedra, corners with four equivalent S(2)Sc5 trigonal bipyramids,  an edgeedge with one S(1)Sc6 octahedra, edges with three equivalent N(1)Sc4 tetrahedra, and edges with two equivalent S(2)Sc5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 32-69°. is represented by the CIF file [CIF]
data_Sc4S3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.400
_cell_length_b   13.632
_cell_length_c   3.559
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   310.538
_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
  Sc  Sc0  1  0.705  0.936  0.500  1.0
  Sc  Sc1  1  0.295  0.064  0.500  1.0
  Sc  Sc2  1  0.205  0.564  0.000  1.0
  Sc  Sc3  1  0.795  0.436  0.000  1.0
  Sc  Sc4  1  0.793  0.653  0.500  1.0
  Sc  Sc5  1  0.207  0.347  0.500  1.0
  Sc  Sc6  1  0.293  0.847  0.000  1.0
  Sc  Sc7  1  0.707  0.153  0.000  1.0
  S  S8  1  0.500  0.500  0.500  1.0
  S  S9  1  0.000  0.000  0.000  1.0
  S  S10  1  0.813  0.294  0.500  1.0
  S  S11  1  0.187  0.706  0.500  1.0
  S  S12  1  0.313  0.206  0.000  1.0
  S  S13  1  0.687  0.794  0.000  1.0
  N  N14  1  0.620  0.083  0.500  1.0
  N  N15  1  0.380  0.917  0.500  1.0
  N  N16  1  0.120  0.417  0.000  1.0
  N  N17  1  0.880  0.583  0.000  1.0
[/CIF]
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