The structure described by CsCeCuS3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Ce(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CeS6 octahedra that share corners with two equivalent Ce(1)S6 octahedra, edges with two equivalent Ce(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. 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 Ce(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Ce(1), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent Ce(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsCeCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.916
_cell_length_b   7.916
_cell_length_c   10.472
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   150.210
_symmetry_Int_Tables_number   1
_cell_volume   326.038
_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
  Cs  Cs0  1  0.740  0.260  0.750  1.0
  Cs  Cs1  1  0.260  0.740  0.250  1.0
  Ce  Ce2  1  0.000  0.000  0.500  1.0
  Ce  Ce3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.534  0.466  0.250  1.0
  Cu  Cu5  1  0.466  0.534  0.750  1.0
  S  S6  1  0.051  0.949  0.750  1.0
  S  S7  1  0.613  0.387  0.062  1.0
  S  S8  1  0.949  0.051  0.250  1.0
  S  S9  1  0.387  0.613  0.938  1.0
  S  S10  1  0.613  0.387  0.438  1.0
  S  S11  1  0.387  0.613  0.562  1.0
[/CIF]
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The structure described by CsCeCuS3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Ce(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CeS6 octahedra that share corners with two equivalent Ce(1)S6 octahedra, edges with two equivalent Ce(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. 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 Ce(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Ce(1), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent Ce(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsCeCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.916
_cell_length_b   7.916
_cell_length_c   10.472
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   150.210
_symmetry_Int_Tables_number   1
_cell_volume   326.038
_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
  Cs  Cs0  1  0.740  0.260  0.750  1.0
  Cs  Cs1  1  0.260  0.740  0.250  1.0
  Ce  Ce2  1  0.000  0.000  0.500  1.0
  Ce  Ce3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.534  0.466  0.250  1.0
  Cu  Cu5  1  0.466  0.534  0.750  1.0
  S  S6  1  0.051  0.949  0.750  1.0
  S  S7  1  0.613  0.387  0.062  1.0
  S  S8  1  0.949  0.051  0.250  1.0
  S  S9  1  0.387  0.613  0.938  1.0
  S  S10  1  0.613  0.387  0.438  1.0
  S  S11  1  0.387  0.613  0.562  1.0
[/CIF]
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