The material described by Cs3IrOBr6 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one Br(4), two equivalent Br(3), three equivalent Br(2), and four equivalent Br(1) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent Br(1), two equivalent Br(4), and four equivalent Br(3) atoms. In the third Cs site, Cs(3) is bonded in a 8-coordinate geometry to one O(1), one Br(2), two equivalent Br(1), two equivalent Br(3), and two equivalent Br(4) atoms. Ir(1) is bonded in an octahedral geometry to one Br(2), one Br(4), two equivalent Br(1), and two equivalent Br(3) atoms. O(1) is bonded in a single-bond geometry to one Cs(3) and two equivalent Cs(2) atoms. There are four inequivalent Br sites. In the first Br site, Br(4) is bonded to one Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Ir(1) atom to form distorted BrCs5Ir octahedra that share corners with four equivalent Br(4)Cs5Ir octahedra, corners with four equivalent Br(1)Cs4Ir square pyramids, corners with two equivalent Br(2)Cs4Ir trigonal bipyramids, edges with two equivalent Br(1)Cs4Ir square pyramids, edges with two equivalent Br(2)Cs4Ir trigonal bipyramids, and faces with two equivalent Br(1)Cs4Ir square pyramids. The corner-sharing octahedral tilt angles range from 10-54°. In the second Br site, Br(1) is bonded to one Cs(2), one Cs(3), two equivalent Cs(1), and one Ir(1) atom to form distorted BrCs4Ir square pyramids that share corners with two equivalent Br(4)Cs5Ir octahedra, corners with two equivalent Br(1)Cs4Ir square pyramids, corners with three equivalent Br(2)Cs4Ir trigonal bipyramids,  an edgeedge with one Br(4)Cs5Ir octahedra, edges with two equivalent Br(1)Cs4Ir square pyramids,  an edgeedge with one Br(2)Cs4Ir trigonal bipyramid,  a faceface with one Br(4)Cs5Ir octahedra,  a faceface with one Br(1)Cs4Ir square pyramid, and  a faceface with one Br(2)Cs4Ir trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-61°. In the third Br site, Br(2) is bonded to one Cs(3), three equivalent Cs(1), and one Ir(1) atom to form distorted BrCs4Ir trigonal bipyramids that share corners with two equivalent Br(4)Cs5Ir octahedra, corners with six equivalent Br(1)Cs4Ir square pyramids, corners with two equivalent Br(2)Cs4Ir trigonal bipyramids, edges with two equivalent Br(4)Cs5Ir octahedra, edges with two equivalent Br(1)Cs4Ir square pyramids, edges with two equivalent Br(2)Cs4Ir trigonal bipyramids, and faces with two equivalent Br(1)Cs4Ir square pyramids. The corner-sharing octahedral tilt angles range from 0-53°. In the fourth Br site, Br(3) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(3), two equivalent Cs(2), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Cs3IrBr6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.637
_cell_length_b   13.413
_cell_length_c   15.952
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1634.142
_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
  Cs  Cs0  1  0.250  0.887  0.539  1.0
  Cs  Cs1  1  0.750  0.113  0.461  1.0
  Cs  Cs2  1  0.750  0.613  0.039  1.0
  Cs  Cs3  1  0.250  0.387  0.961  1.0
  Cs  Cs4  1  0.250  0.560  0.643  1.0
  Cs  Cs5  1  0.750  0.440  0.357  1.0
  Cs  Cs6  1  0.750  0.940  0.143  1.0
  Cs  Cs7  1  0.250  0.060  0.857  1.0
  Cs  Cs8  1  0.250  0.666  0.274  1.0
  Cs  Cs9  1  0.750  0.334  0.726  1.0
  Cs  Cs10  1  0.750  0.834  0.774  1.0
  Cs  Cs11  1  0.250  0.166  0.226  1.0
  Ir  Ir12  1  0.250  0.724  0.905  1.0
  Ir  Ir13  1  0.750  0.276  0.095  1.0
  Ir  Ir14  1  0.750  0.776  0.405  1.0
  Ir  Ir15  1  0.250  0.224  0.595  1.0
  Br  Br16  1  0.020  0.607  0.849  1.0
  Br  Br17  1  0.980  0.393  0.151  1.0
  Br  Br18  1  0.980  0.893  0.349  1.0
  Br  Br19  1  0.520  0.393  0.151  1.0
  Br  Br20  1  0.020  0.107  0.651  1.0
  Br  Br21  1  0.480  0.607  0.849  1.0
  Br  Br22  1  0.480  0.107  0.651  1.0
  Br  Br23  1  0.520  0.893  0.349  1.0
  Br  Br24  1  0.250  0.637  0.044  1.0
  Br  Br25  1  0.750  0.363  0.956  1.0
  Br  Br26  1  0.750  0.863  0.544  1.0
  Br  Br27  1  0.250  0.137  0.456  1.0
  Br  Br28  1  0.021  0.841  0.961  1.0
  Br  Br29  1  0.979  0.159  0.039  1.0
  Br  Br30  1  0.979  0.659  0.461  1.0
  Br  Br31  1  0.521  0.159  0.039  1.0
  Br  Br32  1  0.021  0.341  0.539  1.0
  Br  Br33  1  0.479  0.841  0.961  1.0
  Br  Br34  1  0.479  0.341  0.539  1.0
  Br  Br35  1  0.521  0.659  0.461  1.0
  Br  Br36  1  0.250  0.812  0.764  1.0
  Br  Br37  1  0.750  0.188  0.236  1.0
  Br  Br38  1  0.750  0.688  0.264  1.0
  Br  Br39  1  0.250  0.312  0.736  1.0
  O  O40  1  0.250  0.939  0.161  1.0
  O  O41  1  0.750  0.061  0.839  1.0
  O  O42  1  0.750  0.561  0.661  1.0
  O  O43  1  0.250  0.439  0.339  1.0
[/CIF]
.
The material described by Cs3IrOBr6 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one Br(4), two equivalent Br(3), three equivalent Br(2), and four equivalent Br(1) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent Br(1), two equivalent Br(4), and four equivalent Br(3) atoms. In the third Cs site, Cs(3) is bonded in a 8-coordinate geometry to one O(1), one Br(2), two equivalent Br(1), two equivalent Br(3), and two equivalent Br(4) atoms. Ir(1) is bonded in an octahedral geometry to one Br(2), one Br(4), two equivalent Br(1), and two equivalent Br(3) atoms. O(1) is bonded in a single-bond geometry to one Cs(3) and two equivalent Cs(2) atoms. There are four inequivalent Br sites. In the first Br site, Br(4) is bonded to one Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Ir(1) atom to form distorted BrCs5Ir octahedra that share corners with four equivalent Br(4)Cs5Ir octahedra, corners with four equivalent Br(1)Cs4Ir square pyramids, corners with two equivalent Br(2)Cs4Ir trigonal bipyramids, edges with two equivalent Br(1)Cs4Ir square pyramids, edges with two equivalent Br(2)Cs4Ir trigonal bipyramids, and faces with two equivalent Br(1)Cs4Ir square pyramids. The corner-sharing octahedral tilt angles range from 10-54°. In the second Br site, Br(1) is bonded to one Cs(2), one Cs(3), two equivalent Cs(1), and one Ir(1) atom to form distorted BrCs4Ir square pyramids that share corners with two equivalent Br(4)Cs5Ir octahedra, corners with two equivalent Br(1)Cs4Ir square pyramids, corners with three equivalent Br(2)Cs4Ir trigonal bipyramids,  an edgeedge with one Br(4)Cs5Ir octahedra, edges with two equivalent Br(1)Cs4Ir square pyramids,  an edgeedge with one Br(2)Cs4Ir trigonal bipyramid,  a faceface with one Br(4)Cs5Ir octahedra,  a faceface with one Br(1)Cs4Ir square pyramid, and  a faceface with one Br(2)Cs4Ir trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-61°. In the third Br site, Br(2) is bonded to one Cs(3), three equivalent Cs(1), and one Ir(1) atom to form distorted BrCs4Ir trigonal bipyramids that share corners with two equivalent Br(4)Cs5Ir octahedra, corners with six equivalent Br(1)Cs4Ir square pyramids, corners with two equivalent Br(2)Cs4Ir trigonal bipyramids, edges with two equivalent Br(4)Cs5Ir octahedra, edges with two equivalent Br(1)Cs4Ir square pyramids, edges with two equivalent Br(2)Cs4Ir trigonal bipyramids, and faces with two equivalent Br(1)Cs4Ir square pyramids. The corner-sharing octahedral tilt angles range from 0-53°. In the fourth Br site, Br(3) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(3), two equivalent Cs(2), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Cs3IrBr6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.637
_cell_length_b   13.413
_cell_length_c   15.952
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1634.142
_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
  Cs  Cs0  1  0.250  0.887  0.539  1.0
  Cs  Cs1  1  0.750  0.113  0.461  1.0
  Cs  Cs2  1  0.750  0.613  0.039  1.0
  Cs  Cs3  1  0.250  0.387  0.961  1.0
  Cs  Cs4  1  0.250  0.560  0.643  1.0
  Cs  Cs5  1  0.750  0.440  0.357  1.0
  Cs  Cs6  1  0.750  0.940  0.143  1.0
  Cs  Cs7  1  0.250  0.060  0.857  1.0
  Cs  Cs8  1  0.250  0.666  0.274  1.0
  Cs  Cs9  1  0.750  0.334  0.726  1.0
  Cs  Cs10  1  0.750  0.834  0.774  1.0
  Cs  Cs11  1  0.250  0.166  0.226  1.0
  Ir  Ir12  1  0.250  0.724  0.905  1.0
  Ir  Ir13  1  0.750  0.276  0.095  1.0
  Ir  Ir14  1  0.750  0.776  0.405  1.0
  Ir  Ir15  1  0.250  0.224  0.595  1.0
  Br  Br16  1  0.020  0.607  0.849  1.0
  Br  Br17  1  0.980  0.393  0.151  1.0
  Br  Br18  1  0.980  0.893  0.349  1.0
  Br  Br19  1  0.520  0.393  0.151  1.0
  Br  Br20  1  0.020  0.107  0.651  1.0
  Br  Br21  1  0.480  0.607  0.849  1.0
  Br  Br22  1  0.480  0.107  0.651  1.0
  Br  Br23  1  0.520  0.893  0.349  1.0
  Br  Br24  1  0.250  0.637  0.044  1.0
  Br  Br25  1  0.750  0.363  0.956  1.0
  Br  Br26  1  0.750  0.863  0.544  1.0
  Br  Br27  1  0.250  0.137  0.456  1.0
  Br  Br28  1  0.021  0.841  0.961  1.0
  Br  Br29  1  0.979  0.159  0.039  1.0
  Br  Br30  1  0.979  0.659  0.461  1.0
  Br  Br31  1  0.521  0.159  0.039  1.0
  Br  Br32  1  0.021  0.341  0.539  1.0
  Br  Br33  1  0.479  0.841  0.961  1.0
  Br  Br34  1  0.479  0.341  0.539  1.0
  Br  Br35  1  0.521  0.659  0.461  1.0
  Br  Br36  1  0.250  0.812  0.764  1.0
  Br  Br37  1  0.750  0.188  0.236  1.0
  Br  Br38  1  0.750  0.688  0.264  1.0
  Br  Br39  1  0.250  0.312  0.736  1.0
  O  O40  1  0.250  0.939  0.161  1.0
  O  O41  1  0.750  0.061  0.839  1.0
  O  O42  1  0.750  0.561  0.661  1.0
  O  O43  1  0.250  0.439  0.339  1.0
[/CIF]
.