The compound described by Ce4In5S13 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 8-coordinate geometry to one S(1), one S(5), two equivalent S(2), two equivalent S(4), and two equivalent S(7) atoms. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to one S(1), one S(6), two equivalent S(2), two equivalent S(3), and two equivalent S(7) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded to one S(3), one S(4), and two equivalent S(1) atoms to form distorted InS4 tetrahedra that share  a cornercorner with one In(2)S6 octahedra, corners with two equivalent In(3)S6 octahedra, and corners with two equivalent In(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-62°. In the second In site, In(2) is bonded to one S(4), one S(7), two equivalent S(5), and two equivalent S(6) atoms to form InS6 octahedra that share corners with two equivalent In(2)S6 octahedra, corners with two equivalent In(3)S6 octahedra,  a cornercorner with one In(1)S4 tetrahedra, and edges with three equivalent In(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the third In site, In(3) is bonded to two equivalent S(6) and four equivalent S(3) atoms to form InS6 octahedra that share corners with four equivalent In(2)S6 octahedra, corners with four equivalent In(1)S4 tetrahedra, and edges with two equivalent In(3)S6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are seven inequivalent S sites. In the first S site, S(5) is bonded to two equivalent Ce(1) and four equivalent In(2) atoms to form distorted SCe2In4 octahedra that share corners with two equivalent S(1)Ce2In2 tetrahedra, corners with four equivalent S(6)CeIn3 trigonal pyramids, edges with two equivalent S(5)Ce2In4 octahedra, edges with four equivalent S(4)Ce2In2 tetrahedra, edges with four equivalent S(7)Ce4In trigonal bipyramids, and edges with two equivalent S(6)CeIn3 trigonal pyramids. In the second S site, S(6) is bonded to one Ce(2), one In(3), and two equivalent In(2) atoms to form distorted SCeIn3 trigonal pyramids that share corners with two equivalent S(5)Ce2In4 octahedra,  a cornercorner with one S(1)Ce2In2 tetrahedra, corners with two equivalent S(4)Ce2In2 tetrahedra, corners with three equivalent S(6)CeIn3 trigonal pyramids,  an edgeedge with one S(5)Ce2In4 octahedra, and edges with two equivalent S(7)Ce4In trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the third S site, S(7) is bonded to two equivalent Ce(1), two equivalent Ce(2), and one In(2) atom to form distorted SCe4In trigonal bipyramids that share corners with three equivalent S(4)Ce2In2 tetrahedra, edges with two equivalent S(5)Ce2In4 octahedra,  an edgeedge with one S(4)Ce2In2 tetrahedra, edges with two equivalent S(1)Ce2In2 tetrahedra, edges with two equivalent S(7)Ce4In trigonal bipyramids, and edges with two equivalent S(6)CeIn3 trigonal pyramids. In the fourth S site, S(1) is bonded to one Ce(1), one Ce(2), and two equivalent In(1) atoms to form distorted SCe2In2 tetrahedra that share  a cornercorner with one S(5)Ce2In4 octahedra, corners with two equivalent S(1)Ce2In2 tetrahedra, corners with four equivalent S(4)Ce2In2 tetrahedra,  a cornercorner with one S(6)CeIn3 trigonal pyramid, and edges with two equivalent S(7)Ce4In trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the fifth S site, S(2) is bonded in a distorted square co-planar geometry to two equivalent Ce(1) and two equivalent Ce(2) atoms. In the sixth S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Ce(2), one In(1), and two equivalent In(3) atoms. In the seventh S site, S(4) is bonded to two equivalent Ce(1), one In(1), and one In(2) atom to form SCe2In2 tetrahedra that share corners with two equivalent S(4)Ce2In2 tetrahedra, corners with four equivalent S(1)Ce2In2 tetrahedra, corners with three equivalent S(7)Ce4In trigonal bipyramids, corners with two equivalent S(6)CeIn3 trigonal pyramids, edges with two equivalent S(5)Ce2In4 octahedra, and  an edgeedge with one S(7)Ce4In trigonal bipyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce4In5S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.975
_cell_length_b   12.063
_cell_length_c   21.783
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1044.493
_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
  Ce  Ce0  1  0.000  0.016  0.334  1.0
  Ce  Ce1  1  0.000  0.984  0.666  1.0
  Ce  Ce2  1  0.000  0.484  0.834  1.0
  Ce  Ce3  1  0.000  0.516  0.166  1.0
  Ce  Ce4  1  0.000  0.166  0.159  1.0
  Ce  Ce5  1  0.000  0.834  0.841  1.0
  Ce  Ce6  1  0.000  0.334  0.659  1.0
  Ce  Ce7  1  0.000  0.666  0.341  1.0
  In  In8  1  0.500  0.346  0.330  1.0
  In  In9  1  0.500  0.654  0.670  1.0
  In  In10  1  0.500  0.154  0.830  1.0
  In  In11  1  0.500  0.846  0.170  1.0
  In  In12  1  0.500  0.345  0.008  1.0
  In  In13  1  0.500  0.655  0.992  1.0
  In  In14  1  0.500  0.155  0.508  1.0
  In  In15  1  0.500  0.845  0.492  1.0
  In  In16  1  0.000  0.000  0.000  1.0
  In  In17  1  0.000  0.500  0.500  1.0
  S  S18  1  0.000  0.329  0.261  1.0
  S  S19  1  0.000  0.671  0.739  1.0
  S  S20  1  0.000  0.171  0.761  1.0
  S  S21  1  0.000  0.829  0.239  1.0
  S  S22  1  0.500  0.078  0.242  1.0
  S  S23  1  0.500  0.922  0.758  1.0
  S  S24  1  0.500  0.422  0.742  1.0
  S  S25  1  0.500  0.578  0.258  1.0
  S  S26  1  0.500  0.003  0.093  1.0
  S  S27  1  0.500  0.997  0.907  1.0
  S  S28  1  0.500  0.497  0.593  1.0
  S  S29  1  0.500  0.503  0.407  1.0
  S  S30  1  0.500  0.163  0.387  1.0
  S  S31  1  0.500  0.837  0.613  1.0
  S  S32  1  0.500  0.337  0.887  1.0
  S  S33  1  0.500  0.663  0.113  1.0
  S  S34  1  0.000  0.000  0.500  1.0
  S  S35  1  0.000  0.500  0.000  1.0
  S  S36  1  0.000  0.203  0.022  1.0
  S  S37  1  0.000  0.797  0.978  1.0
  S  S38  1  0.000  0.297  0.522  1.0
  S  S39  1  0.000  0.703  0.478  1.0
  S  S40  1  0.500  0.345  0.133  1.0
  S  S41  1  0.500  0.655  0.867  1.0
  S  S42  1  0.500  0.155  0.633  1.0
  S  S43  1  0.500  0.845  0.367  1.0
[/CIF]
.
The compound described by Ce4In5S13 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 8-coordinate geometry to one S(1), one S(5), two equivalent S(2), two equivalent S(4), and two equivalent S(7) atoms. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to one S(1), one S(6), two equivalent S(2), two equivalent S(3), and two equivalent S(7) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded to one S(3), one S(4), and two equivalent S(1) atoms to form distorted InS4 tetrahedra that share  a cornercorner with one In(2)S6 octahedra, corners with two equivalent In(3)S6 octahedra, and corners with two equivalent In(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-62°. In the second In site, In(2) is bonded to one S(4), one S(7), two equivalent S(5), and two equivalent S(6) atoms to form InS6 octahedra that share corners with two equivalent In(2)S6 octahedra, corners with two equivalent In(3)S6 octahedra,  a cornercorner with one In(1)S4 tetrahedra, and edges with three equivalent In(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the third In site, In(3) is bonded to two equivalent S(6) and four equivalent S(3) atoms to form InS6 octahedra that share corners with four equivalent In(2)S6 octahedra, corners with four equivalent In(1)S4 tetrahedra, and edges with two equivalent In(3)S6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are seven inequivalent S sites. In the first S site, S(5) is bonded to two equivalent Ce(1) and four equivalent In(2) atoms to form distorted SCe2In4 octahedra that share corners with two equivalent S(1)Ce2In2 tetrahedra, corners with four equivalent S(6)CeIn3 trigonal pyramids, edges with two equivalent S(5)Ce2In4 octahedra, edges with four equivalent S(4)Ce2In2 tetrahedra, edges with four equivalent S(7)Ce4In trigonal bipyramids, and edges with two equivalent S(6)CeIn3 trigonal pyramids. In the second S site, S(6) is bonded to one Ce(2), one In(3), and two equivalent In(2) atoms to form distorted SCeIn3 trigonal pyramids that share corners with two equivalent S(5)Ce2In4 octahedra,  a cornercorner with one S(1)Ce2In2 tetrahedra, corners with two equivalent S(4)Ce2In2 tetrahedra, corners with three equivalent S(6)CeIn3 trigonal pyramids,  an edgeedge with one S(5)Ce2In4 octahedra, and edges with two equivalent S(7)Ce4In trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the third S site, S(7) is bonded to two equivalent Ce(1), two equivalent Ce(2), and one In(2) atom to form distorted SCe4In trigonal bipyramids that share corners with three equivalent S(4)Ce2In2 tetrahedra, edges with two equivalent S(5)Ce2In4 octahedra,  an edgeedge with one S(4)Ce2In2 tetrahedra, edges with two equivalent S(1)Ce2In2 tetrahedra, edges with two equivalent S(7)Ce4In trigonal bipyramids, and edges with two equivalent S(6)CeIn3 trigonal pyramids. In the fourth S site, S(1) is bonded to one Ce(1), one Ce(2), and two equivalent In(1) atoms to form distorted SCe2In2 tetrahedra that share  a cornercorner with one S(5)Ce2In4 octahedra, corners with two equivalent S(1)Ce2In2 tetrahedra, corners with four equivalent S(4)Ce2In2 tetrahedra,  a cornercorner with one S(6)CeIn3 trigonal pyramid, and edges with two equivalent S(7)Ce4In trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the fifth S site, S(2) is bonded in a distorted square co-planar geometry to two equivalent Ce(1) and two equivalent Ce(2) atoms. In the sixth S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Ce(2), one In(1), and two equivalent In(3) atoms. In the seventh S site, S(4) is bonded to two equivalent Ce(1), one In(1), and one In(2) atom to form SCe2In2 tetrahedra that share corners with two equivalent S(4)Ce2In2 tetrahedra, corners with four equivalent S(1)Ce2In2 tetrahedra, corners with three equivalent S(7)Ce4In trigonal bipyramids, corners with two equivalent S(6)CeIn3 trigonal pyramids, edges with two equivalent S(5)Ce2In4 octahedra, and  an edgeedge with one S(7)Ce4In trigonal bipyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce4In5S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.975
_cell_length_b   12.063
_cell_length_c   21.783
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1044.493
_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
  Ce  Ce0  1  0.000  0.016  0.334  1.0
  Ce  Ce1  1  0.000  0.984  0.666  1.0
  Ce  Ce2  1  0.000  0.484  0.834  1.0
  Ce  Ce3  1  0.000  0.516  0.166  1.0
  Ce  Ce4  1  0.000  0.166  0.159  1.0
  Ce  Ce5  1  0.000  0.834  0.841  1.0
  Ce  Ce6  1  0.000  0.334  0.659  1.0
  Ce  Ce7  1  0.000  0.666  0.341  1.0
  In  In8  1  0.500  0.346  0.330  1.0
  In  In9  1  0.500  0.654  0.670  1.0
  In  In10  1  0.500  0.154  0.830  1.0
  In  In11  1  0.500  0.846  0.170  1.0
  In  In12  1  0.500  0.345  0.008  1.0
  In  In13  1  0.500  0.655  0.992  1.0
  In  In14  1  0.500  0.155  0.508  1.0
  In  In15  1  0.500  0.845  0.492  1.0
  In  In16  1  0.000  0.000  0.000  1.0
  In  In17  1  0.000  0.500  0.500  1.0
  S  S18  1  0.000  0.329  0.261  1.0
  S  S19  1  0.000  0.671  0.739  1.0
  S  S20  1  0.000  0.171  0.761  1.0
  S  S21  1  0.000  0.829  0.239  1.0
  S  S22  1  0.500  0.078  0.242  1.0
  S  S23  1  0.500  0.922  0.758  1.0
  S  S24  1  0.500  0.422  0.742  1.0
  S  S25  1  0.500  0.578  0.258  1.0
  S  S26  1  0.500  0.003  0.093  1.0
  S  S27  1  0.500  0.997  0.907  1.0
  S  S28  1  0.500  0.497  0.593  1.0
  S  S29  1  0.500  0.503  0.407  1.0
  S  S30  1  0.500  0.163  0.387  1.0
  S  S31  1  0.500  0.837  0.613  1.0
  S  S32  1  0.500  0.337  0.887  1.0
  S  S33  1  0.500  0.663  0.113  1.0
  S  S34  1  0.000  0.000  0.500  1.0
  S  S35  1  0.000  0.500  0.000  1.0
  S  S36  1  0.000  0.203  0.022  1.0
  S  S37  1  0.000  0.797  0.978  1.0
  S  S38  1  0.000  0.297  0.522  1.0
  S  S39  1  0.000  0.703  0.478  1.0
  S  S40  1  0.500  0.345  0.133  1.0
  S  S41  1  0.500  0.655  0.867  1.0
  S  S42  1  0.500  0.155  0.633  1.0
  S  S43  1  0.500  0.845  0.367  1.0
[/CIF]
.