The material structure described by Y(CuS)3 crystallizes in the triclinic P-1 space group. Y(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form YS6 octahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, edges with three equivalent Y(1)S6 octahedra, edges with two equivalent Cu(1)S4 tetrahedra, edges with two equivalent Cu(2)S4 tetrahedra, and edges with two equivalent Cu(3)S4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with four equivalent Y(1)S6 octahedra, corners with three equivalent Cu(2)S4 tetrahedra, corners with three equivalent Cu(3)S4 tetrahedra, edges with two equivalent Y(1)S6 octahedra,  an edgeedge with one Cu(1)S4 tetrahedra,  an edgeedge with one Cu(2)S4 tetrahedra, and  an edgeedge with one Cu(3)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-55°. In the second Cu site, Cu(2) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Y(1)S6 octahedra, corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(3)S4 tetrahedra, edges with two equivalent Y(1)S6 octahedra,  an edgeedge with one Cu(1)S4 tetrahedra,  an edgeedge with one Cu(2)S4 tetrahedra, and  an edgeedge with one Cu(3)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-55°. In the third Cu site, Cu(3) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Y(1)S6 octahedra, corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, edges with two equivalent Y(1)S6 octahedra,  an edgeedge with one Cu(1)S4 tetrahedra,  an edgeedge with one Cu(2)S4 tetrahedra, and  an edgeedge with one Cu(3)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-55°. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Y(1), one Cu(1), one Cu(2), and two equivalent Cu(3) atoms to form a mixture of distorted edge and corner-sharing SY2Cu4 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the second S site, S(2) is bonded to two equivalent Y(1), one Cu(1), one Cu(3), and two equivalent Cu(2) atoms to form a mixture of distorted edge and corner-sharing SY2Cu4 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the third S site, S(3) is bonded to two equivalent Y(1), one Cu(2), one Cu(3), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SY2Cu4 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. is represented by the CIF card [CIF]
data_Y(CuS)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.651
_cell_length_b   6.653
_cell_length_c   7.436
_cell_angle_alpha   63.469
_cell_angle_beta   89.971
_cell_angle_gamma   59.969
_symmetry_Int_Tables_number   1
_cell_volume   244.057
_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
  Y  Y0  1  0.000  1.000  0.001  1.0
  Y  Y1  1  0.333  0.334  0.999  1.0
  Cu  Cu2  1  0.450  0.421  0.371  1.0
  Cu  Cu3  1  0.790  0.760  0.371  1.0
  Cu  Cu4  1  0.129  0.081  0.371  1.0
  Cu  Cu5  1  0.204  0.252  0.629  1.0
  Cu  Cu6  1  0.544  0.574  0.629  1.0
  Cu  Cu7  1  0.883  0.913  0.629  1.0
  S  S8  1  0.249  0.836  0.747  1.0
  S  S9  1  0.915  0.502  0.747  1.0
  S  S10  1  0.583  0.167  0.747  1.0
  S  S11  1  0.750  0.166  0.253  1.0
  S  S12  1  0.418  0.832  0.253  1.0
  S  S13  1  0.084  0.498  0.253  1.0
[/CIF]
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The material structure described by Y(CuS)3 crystallizes in the triclinic P-1 space group. Y(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form YS6 octahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, edges with three equivalent Y(1)S6 octahedra, edges with two equivalent Cu(1)S4 tetrahedra, edges with two equivalent Cu(2)S4 tetrahedra, and edges with two equivalent Cu(3)S4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with four equivalent Y(1)S6 octahedra, corners with three equivalent Cu(2)S4 tetrahedra, corners with three equivalent Cu(3)S4 tetrahedra, edges with two equivalent Y(1)S6 octahedra,  an edgeedge with one Cu(1)S4 tetrahedra,  an edgeedge with one Cu(2)S4 tetrahedra, and  an edgeedge with one Cu(3)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-55°. In the second Cu site, Cu(2) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Y(1)S6 octahedra, corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(3)S4 tetrahedra, edges with two equivalent Y(1)S6 octahedra,  an edgeedge with one Cu(1)S4 tetrahedra,  an edgeedge with one Cu(2)S4 tetrahedra, and  an edgeedge with one Cu(3)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-55°. In the third Cu site, Cu(3) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Y(1)S6 octahedra, corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, edges with two equivalent Y(1)S6 octahedra,  an edgeedge with one Cu(1)S4 tetrahedra,  an edgeedge with one Cu(2)S4 tetrahedra, and  an edgeedge with one Cu(3)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-55°. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Y(1), one Cu(1), one Cu(2), and two equivalent Cu(3) atoms to form a mixture of distorted edge and corner-sharing SY2Cu4 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the second S site, S(2) is bonded to two equivalent Y(1), one Cu(1), one Cu(3), and two equivalent Cu(2) atoms to form a mixture of distorted edge and corner-sharing SY2Cu4 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the third S site, S(3) is bonded to two equivalent Y(1), one Cu(2), one Cu(3), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SY2Cu4 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. is represented by the CIF card [CIF]
data_Y(CuS)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.651
_cell_length_b   6.653
_cell_length_c   7.436
_cell_angle_alpha   63.469
_cell_angle_beta   89.971
_cell_angle_gamma   59.969
_symmetry_Int_Tables_number   1
_cell_volume   244.057
_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
  Y  Y0  1  0.000  1.000  0.001  1.0
  Y  Y1  1  0.333  0.334  0.999  1.0
  Cu  Cu2  1  0.450  0.421  0.371  1.0
  Cu  Cu3  1  0.790  0.760  0.371  1.0
  Cu  Cu4  1  0.129  0.081  0.371  1.0
  Cu  Cu5  1  0.204  0.252  0.629  1.0
  Cu  Cu6  1  0.544  0.574  0.629  1.0
  Cu  Cu7  1  0.883  0.913  0.629  1.0
  S  S8  1  0.249  0.836  0.747  1.0
  S  S9  1  0.915  0.502  0.747  1.0
  S  S10  1  0.583  0.167  0.747  1.0
  S  S11  1  0.750  0.166  0.253  1.0
  S  S12  1  0.418  0.832  0.253  1.0
  S  S13  1  0.084  0.498  0.253  1.0
[/CIF]
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