The crystal structure described by Cs2Zr(O3I)6 crystallizes in the trigonal R-3 space group. Cs(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Zr(1) is bonded in an octahedral geometry to six equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cs(1) and one I(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Zr(1), and one I(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cs(1) and one I(1) atom. I(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. is represented by the CIF file [CIF]
data_Cs2Zr(IO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.051
_cell_length_b   8.051
_cell_length_c   8.051
_cell_angle_alpha   97.298
_cell_angle_beta   97.298
_cell_angle_gamma   97.298
_symmetry_Int_Tables_number   1
_cell_volume   507.918
_cell_formula_units_Z   1
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  0.164  0.164  0.164  1.0
  Cs  Cs1  1  0.836  0.836  0.836  1.0
  Zr  Zr2  1  0.500  0.500  0.500  1.0
  I  I3  1  0.702  0.339  0.122  1.0
  I  I4  1  0.661  0.878  0.298  1.0
  I  I5  1  0.122  0.702  0.339  1.0
  I  I6  1  0.878  0.298  0.661  1.0
  I  I7  1  0.298  0.661  0.878  1.0
  I  I8  1  0.339  0.122  0.702  1.0
  O  O9  1  0.892  0.401  0.278  1.0
  O  O10  1  0.599  0.722  0.108  1.0
  O  O11  1  0.722  0.108  0.599  1.0
  O  O12  1  0.643  0.724  0.455  1.0
  O  O13  1  0.689  0.110  0.095  1.0
  O  O14  1  0.455  0.643  0.724  1.0
  O  O15  1  0.276  0.545  0.357  1.0
  O  O16  1  0.357  0.276  0.545  1.0
  O  O17  1  0.110  0.095  0.689  1.0
  O  O18  1  0.905  0.311  0.890  1.0
  O  O19  1  0.724  0.455  0.643  1.0
  O  O20  1  0.108  0.599  0.722  1.0
  O  O21  1  0.545  0.357  0.276  1.0
  O  O22  1  0.311  0.890  0.905  1.0
  O  O23  1  0.890  0.905  0.311  1.0
  O  O24  1  0.401  0.278  0.892  1.0
  O  O25  1  0.278  0.892  0.401  1.0
  O  O26  1  0.095  0.689  0.110  1.0
[/CIF]
.
The crystal structure described by Cs2Zr(O3I)6 crystallizes in the trigonal R-3 space group. Cs(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Zr(1) is bonded in an octahedral geometry to six equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cs(1) and one I(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Zr(1), and one I(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cs(1) and one I(1) atom. I(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. is represented by the CIF file [CIF]
data_Cs2Zr(IO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.051
_cell_length_b   8.051
_cell_length_c   8.051
_cell_angle_alpha   97.298
_cell_angle_beta   97.298
_cell_angle_gamma   97.298
_symmetry_Int_Tables_number   1
_cell_volume   507.918
_cell_formula_units_Z   1
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  0.164  0.164  0.164  1.0
  Cs  Cs1  1  0.836  0.836  0.836  1.0
  Zr  Zr2  1  0.500  0.500  0.500  1.0
  I  I3  1  0.702  0.339  0.122  1.0
  I  I4  1  0.661  0.878  0.298  1.0
  I  I5  1  0.122  0.702  0.339  1.0
  I  I6  1  0.878  0.298  0.661  1.0
  I  I7  1  0.298  0.661  0.878  1.0
  I  I8  1  0.339  0.122  0.702  1.0
  O  O9  1  0.892  0.401  0.278  1.0
  O  O10  1  0.599  0.722  0.108  1.0
  O  O11  1  0.722  0.108  0.599  1.0
  O  O12  1  0.643  0.724  0.455  1.0
  O  O13  1  0.689  0.110  0.095  1.0
  O  O14  1  0.455  0.643  0.724  1.0
  O  O15  1  0.276  0.545  0.357  1.0
  O  O16  1  0.357  0.276  0.545  1.0
  O  O17  1  0.110  0.095  0.689  1.0
  O  O18  1  0.905  0.311  0.890  1.0
  O  O19  1  0.724  0.455  0.643  1.0
  O  O20  1  0.108  0.599  0.722  1.0
  O  O21  1  0.545  0.357  0.276  1.0
  O  O22  1  0.311  0.890  0.905  1.0
  O  O23  1  0.890  0.905  0.311  1.0
  O  O24  1  0.401  0.278  0.892  1.0
  O  O25  1  0.278  0.892  0.401  1.0
  O  O26  1  0.095  0.689  0.110  1.0
[/CIF]
.