The material structure described by YCuPbS3 crystallizes in the orthorhombic Cmcm space group. Y(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form YS6 octahedra that share corners with two equivalent Y(1)S6 octahedra, edges with two equivalent Y(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Y(1)S6 octahedra. Pb(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Y(1), two equivalent Cu(1), and two equivalent Pb(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Y(1), one Cu(1), and two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_YCuPbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.816
_cell_length_b   6.816
_cell_length_c   10.278
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.490
_symmetry_Int_Tables_number   1
_cell_volume   263.604
_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  0.500  0.500  0.500  1.0
  Y  Y1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.966  0.034  0.250  1.0
  Cu  Cu3  1  0.034  0.966  0.750  1.0
  Pb  Pb4  1  0.251  0.749  0.250  1.0
  Pb  Pb5  1  0.749  0.251  0.750  1.0
  S  S6  1  0.426  0.574  0.750  1.0
  S  S7  1  0.574  0.426  0.250  1.0
  S  S8  1  0.138  0.862  0.932  1.0
  S  S9  1  0.138  0.862  0.568  1.0
  S  S10  1  0.862  0.138  0.068  1.0
  S  S11  1  0.862  0.138  0.432  1.0
[/CIF]
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The material structure described by YCuPbS3 crystallizes in the orthorhombic Cmcm space group. Y(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form YS6 octahedra that share corners with two equivalent Y(1)S6 octahedra, edges with two equivalent Y(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Y(1)S6 octahedra. Pb(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Y(1), two equivalent Cu(1), and two equivalent Pb(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Y(1), one Cu(1), and two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_YCuPbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.816
_cell_length_b   6.816
_cell_length_c   10.278
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.490
_symmetry_Int_Tables_number   1
_cell_volume   263.604
_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  0.500  0.500  0.500  1.0
  Y  Y1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.966  0.034  0.250  1.0
  Cu  Cu3  1  0.034  0.966  0.750  1.0
  Pb  Pb4  1  0.251  0.749  0.250  1.0
  Pb  Pb5  1  0.749  0.251  0.750  1.0
  S  S6  1  0.426  0.574  0.750  1.0
  S  S7  1  0.574  0.426  0.250  1.0
  S  S8  1  0.138  0.862  0.932  1.0
  S  S9  1  0.138  0.862  0.568  1.0
  S  S10  1  0.862  0.138  0.068  1.0
  S  S11  1  0.862  0.138  0.432  1.0
[/CIF]
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