The material described by Cs7Cd3Br13 crystallizes in the tetragonal I4/mcm space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one Br(4), two equivalent Br(1), two equivalent Br(3), and four equivalent Br(2) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to two equivalent Br(1), two equivalent Br(2), and four equivalent Br(3) atoms. In the third Cs site, Cs(3) is bonded in a 8-coordinate geometry to eight equivalent Br(1) atoms. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a tetrahedral geometry to two equivalent Br(1) and two equivalent Br(3) atoms. In the second Cd site, Cd(2) is bonded to two equivalent Br(4) and four equivalent Br(2) atoms to form corner-sharing CdBr6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), two equivalent Cs(3), and one Cd(1) atom. In the second Br site, Br(2) is bonded to one Cs(2), four equivalent Cs(1), and one Cd(2) atom to form distorted BrCs5Cd octahedra that share corners with six equivalent Br(2)Cs5Cd octahedra, edges with two equivalent Br(2)Cs5Cd octahedra, faces with two equivalent Br(4)Cs4Cd2 octahedra, and faces with two equivalent Br(2)Cs5Cd octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the third Br site, Br(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and one Cd(1) atom. In the fourth Br site, Br(4) is bonded to four equivalent Cs(1) and two equivalent Cd(2) atoms to form BrCs4Cd2 octahedra that share corners with two equivalent Br(4)Cs4Cd2 octahedra and faces with eight equivalent Br(2)Cs5Cd octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Cs7Cd3Br13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.266
_cell_length_b   14.266
_cell_length_c   14.266
_cell_angle_alpha   99.201
_cell_angle_beta   99.201
_cell_angle_gamma   132.859
_symmetry_Int_Tables_number   1
_cell_volume   1950.754
_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  0.750  0.950  0.200  1.0
  Cs  Cs1  1  0.790  0.710  0.500  1.0
  Cs  Cs2  1  0.050  0.250  0.800  1.0
  Cs  Cs3  1  0.250  0.050  0.800  1.0
  Cs  Cs4  1  0.710  0.210  0.921  1.0
  Cs  Cs5  1  0.950  0.750  0.200  1.0
  Cs  Cs6  1  0.450  0.250  0.200  1.0
  Cs  Cs7  1  0.250  0.450  0.200  1.0
  Cs  Cs8  1  0.290  0.790  0.079  1.0
  Cs  Cs9  1  0.550  0.750  0.800  1.0
  Cs  Cs10  1  0.750  0.250  0.500  1.0
  Cs  Cs11  1  0.750  0.550  0.800  1.0
  Cs  Cs12  1  0.210  0.290  0.500  1.0
  Cs  Cs13  1  0.250  0.750  0.500  1.0
  Cd  Cd14  1  0.127  0.627  0.754  1.0
  Cd  Cd15  1  0.373  0.127  0.500  1.0
  Cd  Cd16  1  0.873  0.373  0.246  1.0
  Cd  Cd17  1  0.500  0.500  0.000  1.0
  Cd  Cd18  1  0.627  0.873  0.500  1.0
  Cd  Cd19  1  0.000  0.000  0.000  1.0
  Br  Br20  1  0.656  0.012  0.668  1.0
  Br  Br21  1  0.110  0.892  0.002  1.0
  Br  Br22  1  0.478  0.625  0.500  1.0
  Br  Br23  1  0.022  0.522  0.147  1.0
  Br  Br24  1  0.512  0.156  0.668  1.0
  Br  Br25  1  0.344  0.988  0.332  1.0
  Br  Br26  1  0.375  0.875  0.853  1.0
  Br  Br27  1  0.892  0.890  0.782  1.0
  Br  Br28  1  0.844  0.512  0.355  1.0
  Br  Br29  1  0.608  0.390  0.998  1.0
  Br  Br30  1  0.390  0.392  0.782  1.0
  Br  Br31  1  0.392  0.610  0.002  1.0
  Br  Br32  1  0.522  0.375  0.500  1.0
  Br  Br33  1  0.625  0.125  0.147  1.0
  Br  Br34  1  0.988  0.656  0.645  1.0
  Br  Br35  1  0.488  0.844  0.332  1.0
  Br  Br36  1  0.012  0.344  0.355  1.0
  Br  Br37  1  0.750  0.750  0.000  1.0
  Br  Br38  1  0.250  0.250  0.000  1.0
  Br  Br39  1  0.978  0.478  0.853  1.0
  Br  Br40  1  0.875  0.022  0.500  1.0
  Br  Br41  1  0.890  0.108  0.998  1.0
  Br  Br42  1  0.108  0.110  0.218  1.0
  Br  Br43  1  0.610  0.608  0.218  1.0
  Br  Br44  1  0.156  0.488  0.645  1.0
  Br  Br45  1  0.125  0.978  0.500  1.0
[/CIF]
.
The material described by Cs7Cd3Br13 crystallizes in the tetragonal I4/mcm space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one Br(4), two equivalent Br(1), two equivalent Br(3), and four equivalent Br(2) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to two equivalent Br(1), two equivalent Br(2), and four equivalent Br(3) atoms. In the third Cs site, Cs(3) is bonded in a 8-coordinate geometry to eight equivalent Br(1) atoms. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a tetrahedral geometry to two equivalent Br(1) and two equivalent Br(3) atoms. In the second Cd site, Cd(2) is bonded to two equivalent Br(4) and four equivalent Br(2) atoms to form corner-sharing CdBr6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), two equivalent Cs(3), and one Cd(1) atom. In the second Br site, Br(2) is bonded to one Cs(2), four equivalent Cs(1), and one Cd(2) atom to form distorted BrCs5Cd octahedra that share corners with six equivalent Br(2)Cs5Cd octahedra, edges with two equivalent Br(2)Cs5Cd octahedra, faces with two equivalent Br(4)Cs4Cd2 octahedra, and faces with two equivalent Br(2)Cs5Cd octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the third Br site, Br(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and one Cd(1) atom. In the fourth Br site, Br(4) is bonded to four equivalent Cs(1) and two equivalent Cd(2) atoms to form BrCs4Cd2 octahedra that share corners with two equivalent Br(4)Cs4Cd2 octahedra and faces with eight equivalent Br(2)Cs5Cd octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Cs7Cd3Br13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.266
_cell_length_b   14.266
_cell_length_c   14.266
_cell_angle_alpha   99.201
_cell_angle_beta   99.201
_cell_angle_gamma   132.859
_symmetry_Int_Tables_number   1
_cell_volume   1950.754
_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  0.750  0.950  0.200  1.0
  Cs  Cs1  1  0.790  0.710  0.500  1.0
  Cs  Cs2  1  0.050  0.250  0.800  1.0
  Cs  Cs3  1  0.250  0.050  0.800  1.0
  Cs  Cs4  1  0.710  0.210  0.921  1.0
  Cs  Cs5  1  0.950  0.750  0.200  1.0
  Cs  Cs6  1  0.450  0.250  0.200  1.0
  Cs  Cs7  1  0.250  0.450  0.200  1.0
  Cs  Cs8  1  0.290  0.790  0.079  1.0
  Cs  Cs9  1  0.550  0.750  0.800  1.0
  Cs  Cs10  1  0.750  0.250  0.500  1.0
  Cs  Cs11  1  0.750  0.550  0.800  1.0
  Cs  Cs12  1  0.210  0.290  0.500  1.0
  Cs  Cs13  1  0.250  0.750  0.500  1.0
  Cd  Cd14  1  0.127  0.627  0.754  1.0
  Cd  Cd15  1  0.373  0.127  0.500  1.0
  Cd  Cd16  1  0.873  0.373  0.246  1.0
  Cd  Cd17  1  0.500  0.500  0.000  1.0
  Cd  Cd18  1  0.627  0.873  0.500  1.0
  Cd  Cd19  1  0.000  0.000  0.000  1.0
  Br  Br20  1  0.656  0.012  0.668  1.0
  Br  Br21  1  0.110  0.892  0.002  1.0
  Br  Br22  1  0.478  0.625  0.500  1.0
  Br  Br23  1  0.022  0.522  0.147  1.0
  Br  Br24  1  0.512  0.156  0.668  1.0
  Br  Br25  1  0.344  0.988  0.332  1.0
  Br  Br26  1  0.375  0.875  0.853  1.0
  Br  Br27  1  0.892  0.890  0.782  1.0
  Br  Br28  1  0.844  0.512  0.355  1.0
  Br  Br29  1  0.608  0.390  0.998  1.0
  Br  Br30  1  0.390  0.392  0.782  1.0
  Br  Br31  1  0.392  0.610  0.002  1.0
  Br  Br32  1  0.522  0.375  0.500  1.0
  Br  Br33  1  0.625  0.125  0.147  1.0
  Br  Br34  1  0.988  0.656  0.645  1.0
  Br  Br35  1  0.488  0.844  0.332  1.0
  Br  Br36  1  0.012  0.344  0.355  1.0
  Br  Br37  1  0.750  0.750  0.000  1.0
  Br  Br38  1  0.250  0.250  0.000  1.0
  Br  Br39  1  0.978  0.478  0.853  1.0
  Br  Br40  1  0.875  0.022  0.500  1.0
  Br  Br41  1  0.890  0.108  0.998  1.0
  Br  Br42  1  0.108  0.110  0.218  1.0
  Br  Br43  1  0.610  0.608  0.218  1.0
  Br  Br44  1  0.156  0.488  0.645  1.0
  Br  Br45  1  0.125  0.978  0.500  1.0
[/CIF]
.