The crystal structure described by ScS2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. Sc(1) is bonded to six equivalent S(1) atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 47°. S(1) is bonded in a distorted trigonal planar geometry to three equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_ScS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.062
_cell_length_b   6.062
_cell_length_c   3.771
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   138.583
_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  0.000  0.000  0.000  1.0
  Sc  Sc1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.297  0.297  0.000  1.0
  S  S3  1  0.703  0.703  0.000  1.0
  S  S4  1  0.203  0.797  0.500  1.0
  S  S5  1  0.797  0.203  0.500  1.0
[/CIF]
.
The crystal structure described by ScS2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. Sc(1) is bonded to six equivalent S(1) atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 47°. S(1) is bonded in a distorted trigonal planar geometry to three equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_ScS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.062
_cell_length_b   6.062
_cell_length_c   3.771
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   138.583
_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  0.000  0.000  0.000  1.0
  Sc  Sc1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.297  0.297  0.000  1.0
  S  S3  1  0.703  0.703  0.000  1.0
  S  S4  1  0.203  0.797  0.500  1.0
  S  S5  1  0.797  0.203  0.500  1.0
[/CIF]
.