The compound described by Cd3Pb2Se4(O6I)2 crystallizes in the monoclinic P2/c space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Cd site, Cd(2) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. Pb(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and three equivalent I(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(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 Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(4) is bonded to one Cd(1), one Cd(2), one Pb(1), and one Se(2) atom to form a mixture of corner and edge-sharing OCd2PbSe tetrahedra. In the second O site, O(5) is bonded to one Cd(1), one Cd(2), one Pb(1), and one Se(2) atom to form a mixture of distorted corner and edge-sharing OCd2PbSe trigonal pyramids. In the third O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cd(1), one Cd(2), and one Se(2) atom. In the fourth O site, O(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one Cd(2), and one Se(1) atom. In the fifth O site, O(2) is bonded to two equivalent Cd(2), one Pb(1), and one Se(1) atom to form a mixture of distorted corner and edge-sharing OCd2PbSe tetrahedra. In the sixth O site, O(3) is bonded in a 3-coordinate geometry to one Cd(2), one Pb(1), and one Se(1) atom. I(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_Cd3Pb2Se4(IO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.515
_cell_length_b   11.355
_cell_length_c   16.895
_cell_angle_alpha   60.852
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   924.037
_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
  Cd  Cd0  1  0.698  0.500  0.250  1.0
  Cd  Cd1  1  0.302  0.500  0.750  1.0
  Cd  Cd2  1  0.781  0.504  0.909  1.0
  Cd  Cd3  1  0.781  0.496  0.591  1.0
  Cd  Cd4  1  0.219  0.496  0.091  1.0
  Cd  Cd5  1  0.219  0.504  0.409  1.0
  Pb  Pb6  1  0.251  0.204  0.008  1.0
  Pb  Pb7  1  0.251  0.796  0.492  1.0
  Pb  Pb8  1  0.749  0.796  0.992  1.0
  Pb  Pb9  1  0.749  0.204  0.508  1.0
  Se  Se10  1  0.742  0.296  0.131  1.0
  Se  Se11  1  0.742  0.704  0.369  1.0
  Se  Se12  1  0.258  0.704  0.869  1.0
  Se  Se13  1  0.258  0.296  0.631  1.0
  Se  Se14  1  0.745  0.265  0.848  1.0
  Se  Se15  1  0.745  0.735  0.652  1.0
  Se  Se16  1  0.255  0.735  0.152  1.0
  Se  Se17  1  0.255  0.265  0.348  1.0
  I  I18  1  0.745  0.991  0.104  1.0
  I  I19  1  0.745  0.009  0.396  1.0
  I  I20  1  0.255  0.009  0.896  1.0
  I  I21  1  0.255  0.991  0.604  1.0
  O  O22  1  0.817  0.428  0.150  1.0
  O  O23  1  0.817  0.572  0.350  1.0
  O  O24  1  0.183  0.572  0.850  1.0
  O  O25  1  0.183  0.428  0.650  1.0
  O  O26  1  0.957  0.342  0.044  1.0
  O  O27  1  0.957  0.658  0.456  1.0
  O  O28  1  0.043  0.658  0.956  1.0
  O  O29  1  0.043  0.342  0.544  1.0
  O  O30  1  0.482  0.353  0.065  1.0
  O  O31  1  0.482  0.647  0.435  1.0
  O  O32  1  0.518  0.647  0.935  1.0
  O  O33  1  0.518  0.353  0.565  1.0
  O  O34  1  0.534  0.346  0.887  1.0
  O  O35  1  0.534  0.654  0.613  1.0
  O  O36  1  0.466  0.654  0.113  1.0
  O  O37  1  0.466  0.346  0.387  1.0
  O  O38  1  0.004  0.342  0.861  1.0
  O  O39  1  0.004  0.658  0.639  1.0
  O  O40  1  0.996  0.658  0.139  1.0
  O  O41  1  0.996  0.342  0.361  1.0
  O  O42  1  0.665  0.350  0.737  1.0
  O  O43  1  0.665  0.650  0.763  1.0
  O  O44  1  0.335  0.650  0.263  1.0
  O  O45  1  0.335  0.350  0.237  1.0
[/CIF]
.
The compound described by Cd3Pb2Se4(O6I)2 crystallizes in the monoclinic P2/c space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Cd site, Cd(2) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. Pb(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and three equivalent I(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(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 Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(4) is bonded to one Cd(1), one Cd(2), one Pb(1), and one Se(2) atom to form a mixture of corner and edge-sharing OCd2PbSe tetrahedra. In the second O site, O(5) is bonded to one Cd(1), one Cd(2), one Pb(1), and one Se(2) atom to form a mixture of distorted corner and edge-sharing OCd2PbSe trigonal pyramids. In the third O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cd(1), one Cd(2), and one Se(2) atom. In the fourth O site, O(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one Cd(2), and one Se(1) atom. In the fifth O site, O(2) is bonded to two equivalent Cd(2), one Pb(1), and one Se(1) atom to form a mixture of distorted corner and edge-sharing OCd2PbSe tetrahedra. In the sixth O site, O(3) is bonded in a 3-coordinate geometry to one Cd(2), one Pb(1), and one Se(1) atom. I(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_Cd3Pb2Se4(IO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.515
_cell_length_b   11.355
_cell_length_c   16.895
_cell_angle_alpha   60.852
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   924.037
_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
  Cd  Cd0  1  0.698  0.500  0.250  1.0
  Cd  Cd1  1  0.302  0.500  0.750  1.0
  Cd  Cd2  1  0.781  0.504  0.909  1.0
  Cd  Cd3  1  0.781  0.496  0.591  1.0
  Cd  Cd4  1  0.219  0.496  0.091  1.0
  Cd  Cd5  1  0.219  0.504  0.409  1.0
  Pb  Pb6  1  0.251  0.204  0.008  1.0
  Pb  Pb7  1  0.251  0.796  0.492  1.0
  Pb  Pb8  1  0.749  0.796  0.992  1.0
  Pb  Pb9  1  0.749  0.204  0.508  1.0
  Se  Se10  1  0.742  0.296  0.131  1.0
  Se  Se11  1  0.742  0.704  0.369  1.0
  Se  Se12  1  0.258  0.704  0.869  1.0
  Se  Se13  1  0.258  0.296  0.631  1.0
  Se  Se14  1  0.745  0.265  0.848  1.0
  Se  Se15  1  0.745  0.735  0.652  1.0
  Se  Se16  1  0.255  0.735  0.152  1.0
  Se  Se17  1  0.255  0.265  0.348  1.0
  I  I18  1  0.745  0.991  0.104  1.0
  I  I19  1  0.745  0.009  0.396  1.0
  I  I20  1  0.255  0.009  0.896  1.0
  I  I21  1  0.255  0.991  0.604  1.0
  O  O22  1  0.817  0.428  0.150  1.0
  O  O23  1  0.817  0.572  0.350  1.0
  O  O24  1  0.183  0.572  0.850  1.0
  O  O25  1  0.183  0.428  0.650  1.0
  O  O26  1  0.957  0.342  0.044  1.0
  O  O27  1  0.957  0.658  0.456  1.0
  O  O28  1  0.043  0.658  0.956  1.0
  O  O29  1  0.043  0.342  0.544  1.0
  O  O30  1  0.482  0.353  0.065  1.0
  O  O31  1  0.482  0.647  0.435  1.0
  O  O32  1  0.518  0.647  0.935  1.0
  O  O33  1  0.518  0.353  0.565  1.0
  O  O34  1  0.534  0.346  0.887  1.0
  O  O35  1  0.534  0.654  0.613  1.0
  O  O36  1  0.466  0.654  0.113  1.0
  O  O37  1  0.466  0.346  0.387  1.0
  O  O38  1  0.004  0.342  0.861  1.0
  O  O39  1  0.004  0.658  0.639  1.0
  O  O40  1  0.996  0.658  0.139  1.0
  O  O41  1  0.996  0.342  0.361  1.0
  O  O42  1  0.665  0.350  0.737  1.0
  O  O43  1  0.665  0.650  0.763  1.0
  O  O44  1  0.335  0.650  0.263  1.0
  O  O45  1  0.335  0.350  0.237  1.0
[/CIF]
.