The compound described by Cs2Cu2Sb2S5 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one S(4), one S(5), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one Cu(1), one Sb(2), one S(1), one S(2), one S(3), two equivalent S(4), and three equivalent S(5) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Cs(2), one S(1), one S(4), and two equivalent S(2) atoms to form distorted CuCsS4 tetrahedra that share corners with three equivalent S(5)Cs4Sb2 octahedra and  an edgeedge with one Cu(1)CsS4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-95°. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(5) atom. In the second Sb site, Sb(2) is bonded in a distorted trigonal non-coplanar geometry to one Cs(2), one S(3), one S(4), and one S(5) atom. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Cs(2), two equivalent Cs(1), one Cu(1), two equivalent Cu(2), and one Sb(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to one Cs(2), two equivalent Cs(1), one Cu(2), two equivalent Cu(1), and one Sb(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Cs(2), two equivalent Cs(1), one Cu(2), and one Sb(2) atom. In the fourth S site, S(4) is bonded in a 2-coordinate geometry to one Cs(1), two equivalent Cs(2), one Cu(1), and one Sb(2) atom. In the fifth S site, S(5) is bonded to one Cs(1), three equivalent Cs(2), one Sb(1), and one Sb(2) atom to form distorted SCs4Sb2 octahedra that share corners with two equivalent S(5)Cs4Sb2 octahedra, corners with three equivalent Cu(1)CsS4 tetrahedra, and edges with two equivalent S(5)Cs4Sb2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF file [CIF]
data_Cs2Cu2Sb2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.515
_cell_length_b   8.746
_cell_length_c   10.004
_cell_angle_alpha   91.295
_cell_angle_beta   91.492
_cell_angle_gamma   101.652
_symmetry_Int_Tables_number   1
_cell_volume   643.528
_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  0.273  0.564  0.613  1.0
  Cs  Cs1  1  0.727  0.436  0.387  1.0
  Cs  Cs2  1  0.732  0.306  0.905  1.0
  Cs  Cs3  1  0.268  0.694  0.095  1.0
  Cu  Cu4  1  0.602  0.995  0.612  1.0
  Cu  Cu5  1  0.398  0.005  0.388  1.0
  Cu  Cu6  1  0.886  0.862  0.578  1.0
  Cu  Cu7  1  0.114  0.138  0.422  1.0
  Sb  Sb8  1  0.813  0.925  0.259  1.0
  Sb  Sb9  1  0.187  0.075  0.741  1.0
  Sb  Sb10  1  0.802  0.856  0.880  1.0
  Sb  Sb11  1  0.198  0.144  0.120  1.0
  S  S12  1  0.078  0.857  0.387  1.0
  S  S13  1  0.922  0.143  0.613  1.0
  S  S14  1  0.584  0.816  0.426  1.0
  S  S15  1  0.416  0.184  0.574  1.0
  S  S16  1  0.860  0.660  0.721  1.0
  S  S17  1  0.140  0.340  0.279  1.0
  S  S18  1  0.499  0.885  0.813  1.0
  S  S19  1  0.501  0.115  0.187  1.0
  S  S20  1  0.748  0.693  0.092  1.0
  S  S21  1  0.252  0.307  0.908  1.0
[/CIF]
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The compound described by Cs2Cu2Sb2S5 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one S(4), one S(5), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one Cu(1), one Sb(2), one S(1), one S(2), one S(3), two equivalent S(4), and three equivalent S(5) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Cs(2), one S(1), one S(4), and two equivalent S(2) atoms to form distorted CuCsS4 tetrahedra that share corners with three equivalent S(5)Cs4Sb2 octahedra and  an edgeedge with one Cu(1)CsS4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-95°. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(5) atom. In the second Sb site, Sb(2) is bonded in a distorted trigonal non-coplanar geometry to one Cs(2), one S(3), one S(4), and one S(5) atom. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Cs(2), two equivalent Cs(1), one Cu(1), two equivalent Cu(2), and one Sb(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to one Cs(2), two equivalent Cs(1), one Cu(2), two equivalent Cu(1), and one Sb(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Cs(2), two equivalent Cs(1), one Cu(2), and one Sb(2) atom. In the fourth S site, S(4) is bonded in a 2-coordinate geometry to one Cs(1), two equivalent Cs(2), one Cu(1), and one Sb(2) atom. In the fifth S site, S(5) is bonded to one Cs(1), three equivalent Cs(2), one Sb(1), and one Sb(2) atom to form distorted SCs4Sb2 octahedra that share corners with two equivalent S(5)Cs4Sb2 octahedra, corners with three equivalent Cu(1)CsS4 tetrahedra, and edges with two equivalent S(5)Cs4Sb2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF file [CIF]
data_Cs2Cu2Sb2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.515
_cell_length_b   8.746
_cell_length_c   10.004
_cell_angle_alpha   91.295
_cell_angle_beta   91.492
_cell_angle_gamma   101.652
_symmetry_Int_Tables_number   1
_cell_volume   643.528
_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  0.273  0.564  0.613  1.0
  Cs  Cs1  1  0.727  0.436  0.387  1.0
  Cs  Cs2  1  0.732  0.306  0.905  1.0
  Cs  Cs3  1  0.268  0.694  0.095  1.0
  Cu  Cu4  1  0.602  0.995  0.612  1.0
  Cu  Cu5  1  0.398  0.005  0.388  1.0
  Cu  Cu6  1  0.886  0.862  0.578  1.0
  Cu  Cu7  1  0.114  0.138  0.422  1.0
  Sb  Sb8  1  0.813  0.925  0.259  1.0
  Sb  Sb9  1  0.187  0.075  0.741  1.0
  Sb  Sb10  1  0.802  0.856  0.880  1.0
  Sb  Sb11  1  0.198  0.144  0.120  1.0
  S  S12  1  0.078  0.857  0.387  1.0
  S  S13  1  0.922  0.143  0.613  1.0
  S  S14  1  0.584  0.816  0.426  1.0
  S  S15  1  0.416  0.184  0.574  1.0
  S  S16  1  0.860  0.660  0.721  1.0
  S  S17  1  0.140  0.340  0.279  1.0
  S  S18  1  0.499  0.885  0.813  1.0
  S  S19  1  0.501  0.115  0.187  1.0
  S  S20  1  0.748  0.693  0.092  1.0
  S  S21  1  0.252  0.307  0.908  1.0
[/CIF]
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