The material described by Cs2In(O3I)6 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Cs(1), one In(1), and one I(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(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. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cs(1), one In(1), and one I(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Cs(1) and one I(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cs(1) and one I(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cs(1), one In(1), and one I(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cs(1) and one I(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Cs(1) and one I(3) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(4), one O(5), and one O(6) atom. In the third I site, I(3) is bonded in a 3-coordinate geometry to one O(7), one O(8), and one O(9) atom. is represented by the CIF card [CIF]
data_Cs2In(IO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.004
_cell_length_b   8.032
_cell_length_c   8.067
_cell_angle_alpha   97.345
_cell_angle_beta   98.483
_cell_angle_gamma   97.920
_symmetry_Int_Tables_number   1
_cell_volume   502.183
_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  0.169  0.658  0.155  1.0
  Cs  Cs1  1  0.831  0.342  0.845  1.0
  In  In2  1  0.500  0.000  0.500  1.0
  I  I3  1  0.706  0.839  0.133  1.0
  I  I4  1  0.294  0.161  0.867  1.0
  I  I5  1  0.336  0.618  0.682  1.0
  I  I6  1  0.664  0.382  0.318  1.0
  I  I7  1  0.132  0.195  0.334  1.0
  I  I8  1  0.868  0.805  0.666  1.0
  O  O9  1  0.549  0.839  0.280  1.0
  O  O10  1  0.451  0.161  0.720  1.0
  O  O11  1  0.902  0.904  0.290  1.0
  O  O12  1  0.098  0.096  0.710  1.0
  O  O13  1  0.695  0.610  0.096  1.0
  O  O14  1  0.305  0.390  0.904  1.0
  O  O15  1  0.336  0.769  0.527  1.0
  O  O16  1  0.664  0.231  0.473  1.0
  O  O17  1  0.381  0.773  0.877  1.0
  O  O18  1  0.619  0.227  0.123  1.0
  O  O19  1  0.102  0.567  0.658  1.0
  O  O20  1  0.898  0.433  0.342  1.0
  O  O21  1  0.281  0.038  0.321  1.0
  O  O22  1  0.719  0.962  0.679  1.0
  O  O23  1  0.078  0.195  0.108  1.0
  O  O24  1  0.922  0.805  0.892  1.0
  O  O25  1  0.296  0.387  0.396  1.0
  O  O26  1  0.704  0.613  0.604  1.0
[/CIF]
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The material described by Cs2In(O3I)6 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Cs(1), one In(1), and one I(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(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. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cs(1), one In(1), and one I(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Cs(1) and one I(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cs(1) and one I(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cs(1), one In(1), and one I(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cs(1) and one I(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Cs(1) and one I(3) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(4), one O(5), and one O(6) atom. In the third I site, I(3) is bonded in a 3-coordinate geometry to one O(7), one O(8), and one O(9) atom. is represented by the CIF card [CIF]
data_Cs2In(IO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.004
_cell_length_b   8.032
_cell_length_c   8.067
_cell_angle_alpha   97.345
_cell_angle_beta   98.483
_cell_angle_gamma   97.920
_symmetry_Int_Tables_number   1
_cell_volume   502.183
_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  0.169  0.658  0.155  1.0
  Cs  Cs1  1  0.831  0.342  0.845  1.0
  In  In2  1  0.500  0.000  0.500  1.0
  I  I3  1  0.706  0.839  0.133  1.0
  I  I4  1  0.294  0.161  0.867  1.0
  I  I5  1  0.336  0.618  0.682  1.0
  I  I6  1  0.664  0.382  0.318  1.0
  I  I7  1  0.132  0.195  0.334  1.0
  I  I8  1  0.868  0.805  0.666  1.0
  O  O9  1  0.549  0.839  0.280  1.0
  O  O10  1  0.451  0.161  0.720  1.0
  O  O11  1  0.902  0.904  0.290  1.0
  O  O12  1  0.098  0.096  0.710  1.0
  O  O13  1  0.695  0.610  0.096  1.0
  O  O14  1  0.305  0.390  0.904  1.0
  O  O15  1  0.336  0.769  0.527  1.0
  O  O16  1  0.664  0.231  0.473  1.0
  O  O17  1  0.381  0.773  0.877  1.0
  O  O18  1  0.619  0.227  0.123  1.0
  O  O19  1  0.102  0.567  0.658  1.0
  O  O20  1  0.898  0.433  0.342  1.0
  O  O21  1  0.281  0.038  0.321  1.0
  O  O22  1  0.719  0.962  0.679  1.0
  O  O23  1  0.078  0.195  0.108  1.0
  O  O24  1  0.922  0.805  0.892  1.0
  O  O25  1  0.296  0.387  0.396  1.0
  O  O26  1  0.704  0.613  0.604  1.0
[/CIF]
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