The crystal structure described by Sc(CuS)3 crystallizes in the trigonal R-3 space group. Sc(1) is bonded to six equivalent S(1) atoms to form ScS6 octahedra that share corners with twelve equivalent Cu(1)S4 tetrahedra, edges with three equivalent Sc(1)S6 octahedra, and edges with six equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Sc(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Sc(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-56°. S(1) is bonded to two equivalent Sc(1) and four equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SSc2Cu4 octahedra. The corner-sharing octahedral tilt angles range from 1-91°. is represented by the CIF file [CIF]
data_Sc(CuS)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.214
_cell_length_b   7.214
_cell_length_c   7.214
_cell_angle_alpha   53.875
_cell_angle_beta   53.875
_cell_angle_gamma   53.875
_symmetry_Int_Tables_number   1
_cell_volume   227.500
_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  0.666  0.666  0.666  1.0
  Sc  Sc1  1  0.334  0.334  0.334  1.0
  Cu  Cu2  1  0.876  0.540  0.213  1.0
  Cu  Cu3  1  0.540  0.213  0.876  1.0
  Cu  Cu4  1  0.213  0.876  0.540  1.0
  Cu  Cu5  1  0.787  0.124  0.460  1.0
  Cu  Cu6  1  0.460  0.787  0.124  1.0
  Cu  Cu7  1  0.124  0.460  0.787  1.0
  S  S8  1  0.078  0.743  0.418  1.0
  S  S9  1  0.418  0.078  0.743  1.0
  S  S10  1  0.743  0.418  0.078  1.0
  S  S11  1  0.257  0.582  0.922  1.0
  S  S12  1  0.582  0.922  0.257  1.0
  S  S13  1  0.922  0.257  0.582  1.0
[/CIF]
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The crystal structure described by Sc(CuS)3 crystallizes in the trigonal R-3 space group. Sc(1) is bonded to six equivalent S(1) atoms to form ScS6 octahedra that share corners with twelve equivalent Cu(1)S4 tetrahedra, edges with three equivalent Sc(1)S6 octahedra, and edges with six equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Sc(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Sc(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-56°. S(1) is bonded to two equivalent Sc(1) and four equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SSc2Cu4 octahedra. The corner-sharing octahedral tilt angles range from 1-91°. is represented by the CIF file [CIF]
data_Sc(CuS)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.214
_cell_length_b   7.214
_cell_length_c   7.214
_cell_angle_alpha   53.875
_cell_angle_beta   53.875
_cell_angle_gamma   53.875
_symmetry_Int_Tables_number   1
_cell_volume   227.500
_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  0.666  0.666  0.666  1.0
  Sc  Sc1  1  0.334  0.334  0.334  1.0
  Cu  Cu2  1  0.876  0.540  0.213  1.0
  Cu  Cu3  1  0.540  0.213  0.876  1.0
  Cu  Cu4  1  0.213  0.876  0.540  1.0
  Cu  Cu5  1  0.787  0.124  0.460  1.0
  Cu  Cu6  1  0.460  0.787  0.124  1.0
  Cu  Cu7  1  0.124  0.460  0.787  1.0
  S  S8  1  0.078  0.743  0.418  1.0
  S  S9  1  0.418  0.078  0.743  1.0
  S  S10  1  0.743  0.418  0.078  1.0
  S  S11  1  0.257  0.582  0.922  1.0
  S  S12  1  0.582  0.922  0.257  1.0
  S  S13  1  0.922  0.257  0.582  1.0
[/CIF]
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