The material described by Cs2CdI4 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one I(2), three equivalent I(3), and four equivalent I(1) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one I(3), four equivalent I(1), and four equivalent I(2) atoms. Cd(1) is bonded in a tetrahedral geometry to one I(2), one I(3), and two equivalent I(1) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and one Cd(1) atom. In the second I site, I(2) is bonded in a 6-coordinate geometry to one Cs(1), four equivalent Cs(2), and one Cd(1) atom. In the third I site, I(3) is bonded to one Cs(2), three equivalent Cs(1), and one Cd(1) atom to form a mixture of distorted corner and edge-sharing ICs4Cd trigonal bipyramids. is represented by the CIF file [CIF]
data_Cs2CdI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.033
_cell_length_b   8.496
_cell_length_c   11.228
_cell_angle_alpha   90.000
_cell_angle_beta   112.083
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   710.122
_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  0.288  0.250  0.590  1.0
  Cs  Cs1  1  0.712  0.750  0.410  1.0
  Cs  Cs2  1  0.841  0.250  0.035  1.0
  Cs  Cs3  1  0.159  0.750  0.965  1.0
  Cd  Cd4  1  0.587  0.750  0.779  1.0
  Cd  Cd5  1  0.413  0.250  0.221  1.0
  I  I6  1  0.751  0.011  0.715  1.0
  I  I7  1  0.249  0.511  0.285  1.0
  I  I8  1  0.249  0.989  0.285  1.0
  I  I9  1  0.751  0.489  0.715  1.0
  I  I10  1  0.310  0.250  0.951  1.0
  I  I11  1  0.690  0.750  0.049  1.0
  I  I12  1  0.782  0.250  0.358  1.0
  I  I13  1  0.218  0.750  0.642  1.0
[/CIF]
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The material described by Cs2CdI4 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one I(2), three equivalent I(3), and four equivalent I(1) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one I(3), four equivalent I(1), and four equivalent I(2) atoms. Cd(1) is bonded in a tetrahedral geometry to one I(2), one I(3), and two equivalent I(1) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and one Cd(1) atom. In the second I site, I(2) is bonded in a 6-coordinate geometry to one Cs(1), four equivalent Cs(2), and one Cd(1) atom. In the third I site, I(3) is bonded to one Cs(2), three equivalent Cs(1), and one Cd(1) atom to form a mixture of distorted corner and edge-sharing ICs4Cd trigonal bipyramids. is represented by the CIF file [CIF]
data_Cs2CdI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.033
_cell_length_b   8.496
_cell_length_c   11.228
_cell_angle_alpha   90.000
_cell_angle_beta   112.083
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   710.122
_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  0.288  0.250  0.590  1.0
  Cs  Cs1  1  0.712  0.750  0.410  1.0
  Cs  Cs2  1  0.841  0.250  0.035  1.0
  Cs  Cs3  1  0.159  0.750  0.965  1.0
  Cd  Cd4  1  0.587  0.750  0.779  1.0
  Cd  Cd5  1  0.413  0.250  0.221  1.0
  I  I6  1  0.751  0.011  0.715  1.0
  I  I7  1  0.249  0.511  0.285  1.0
  I  I8  1  0.249  0.989  0.285  1.0
  I  I9  1  0.751  0.489  0.715  1.0
  I  I10  1  0.310  0.250  0.951  1.0
  I  I11  1  0.690  0.750  0.049  1.0
  I  I12  1  0.782  0.250  0.358  1.0
  I  I13  1  0.218  0.750  0.642  1.0
[/CIF]
.