The material structure described by YbCuS2 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. Yb(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted YbS6 octahedra that share corners with four equivalent Yb(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with four equivalent Yb(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with six equivalent Yb(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, edges with three equivalent Yb(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-63°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Yb(1) and three equivalent Cu(1) atoms to form distorted edge-sharing SYb3Cu3 octahedra. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Yb(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_YbCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.930
_cell_length_b   6.297
_cell_length_c   13.843
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   342.528
_cell_formula_units_Z   4
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
  Yb  Yb0  1  0.250  0.018  0.636  1.0
  Yb  Yb1  1  0.750  0.518  0.864  1.0
  Yb  Yb2  1  0.750  0.982  0.364  1.0
  Yb  Yb3  1  0.250  0.482  0.136  1.0
  Cu  Cu4  1  0.250  0.131  0.947  1.0
  Cu  Cu5  1  0.250  0.369  0.447  1.0
  Cu  Cu6  1  0.750  0.869  0.053  1.0
  Cu  Cu7  1  0.750  0.631  0.553  1.0
  S  S8  1  0.250  0.735  0.471  1.0
  S  S9  1  0.750  0.265  0.529  1.0
  S  S10  1  0.750  0.739  0.202  1.0
  S  S11  1  0.250  0.765  0.971  1.0
  S  S12  1  0.250  0.239  0.298  1.0
  S  S13  1  0.750  0.235  0.029  1.0
  S  S14  1  0.750  0.761  0.702  1.0
  S  S15  1  0.250  0.261  0.798  1.0
[/CIF]
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The material structure described by YbCuS2 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. Yb(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted YbS6 octahedra that share corners with four equivalent Yb(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with four equivalent Yb(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with six equivalent Yb(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, edges with three equivalent Yb(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-63°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Yb(1) and three equivalent Cu(1) atoms to form distorted edge-sharing SYb3Cu3 octahedra. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Yb(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_YbCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.930
_cell_length_b   6.297
_cell_length_c   13.843
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   342.528
_cell_formula_units_Z   4
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
  Yb  Yb0  1  0.250  0.018  0.636  1.0
  Yb  Yb1  1  0.750  0.518  0.864  1.0
  Yb  Yb2  1  0.750  0.982  0.364  1.0
  Yb  Yb3  1  0.250  0.482  0.136  1.0
  Cu  Cu4  1  0.250  0.131  0.947  1.0
  Cu  Cu5  1  0.250  0.369  0.447  1.0
  Cu  Cu6  1  0.750  0.869  0.053  1.0
  Cu  Cu7  1  0.750  0.631  0.553  1.0
  S  S8  1  0.250  0.735  0.471  1.0
  S  S9  1  0.750  0.265  0.529  1.0
  S  S10  1  0.750  0.739  0.202  1.0
  S  S11  1  0.250  0.765  0.971  1.0
  S  S12  1  0.250  0.239  0.298  1.0
  S  S13  1  0.750  0.235  0.029  1.0
  S  S14  1  0.750  0.761  0.702  1.0
  S  S15  1  0.250  0.261  0.798  1.0
[/CIF]
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