The compound described by Cs2CdBr4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Br(1), three equivalent Br(2), and four equivalent Br(3) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to two equivalent Br(2), three equivalent Br(1), and four equivalent Br(3) atoms. Cd(1) is bonded in a tetrahedral geometry to one Br(1), one Br(2), and two equivalent Br(3) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to one Cs(1), three equivalent Cs(2), and one Cd(1) atom. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cd(1) atom. In the third Br site, Br(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), and one Cd(1) atom to form a mixture of distorted edge, corner, and face-sharing BrCs4Cd square pyramids. is represented by the CIF file [CIF]
data_Cs2CdBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.968
_cell_length_b   10.356
_cell_length_c   14.168
_cell_angle_alpha   89.990
_cell_angle_beta   90.003
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   1169.126
_cell_formula_units_Z   4
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  0.382  0.578  1.0
  Cs  Cs1  1  0.750  0.882  0.922  1.0
  Cs  Cs2  1  0.250  0.618  0.422  1.0
  Cs  Cs3  1  0.250  0.118  0.079  1.0
  Cs  Cs4  1  0.750  0.518  0.173  1.0
  Cs  Cs5  1  0.750  0.018  0.327  1.0
  Cs  Cs6  1  0.250  0.482  0.827  1.0
  Cs  Cs7  1  0.250  0.982  0.673  1.0
  Cd  Cd8  1  0.750  0.278  0.925  1.0
  Cd  Cd9  1  0.750  0.778  0.575  1.0
  Cd  Cd10  1  0.250  0.722  0.075  1.0
  Cd  Cd11  1  0.250  0.222  0.425  1.0
  Br  Br12  1  0.750  0.527  0.909  1.0
  Br  Br13  1  0.750  0.027  0.591  1.0
  Br  Br14  1  0.250  0.473  0.091  1.0
  Br  Br15  1  0.250  0.973  0.409  1.0
  Br  Br16  1  0.750  0.181  0.096  1.0
  Br  Br17  1  0.750  0.681  0.404  1.0
  Br  Br18  1  0.250  0.819  0.904  1.0
  Br  Br19  1  0.250  0.319  0.596  1.0
  Br  Br20  1  0.013  0.174  0.847  1.0
  Br  Br21  1  0.487  0.674  0.653  1.0
  Br  Br22  1  0.513  0.826  0.153  1.0
  Br  Br23  1  0.987  0.326  0.347  1.0
  Br  Br24  1  0.987  0.826  0.153  1.0
  Br  Br25  1  0.513  0.326  0.347  1.0
  Br  Br26  1  0.487  0.174  0.847  1.0
  Br  Br27  1  0.013  0.674  0.653  1.0
[/CIF]
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The compound described by Cs2CdBr4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Br(1), three equivalent Br(2), and four equivalent Br(3) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to two equivalent Br(2), three equivalent Br(1), and four equivalent Br(3) atoms. Cd(1) is bonded in a tetrahedral geometry to one Br(1), one Br(2), and two equivalent Br(3) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to one Cs(1), three equivalent Cs(2), and one Cd(1) atom. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cd(1) atom. In the third Br site, Br(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), and one Cd(1) atom to form a mixture of distorted edge, corner, and face-sharing BrCs4Cd square pyramids. is represented by the CIF file [CIF]
data_Cs2CdBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.968
_cell_length_b   10.356
_cell_length_c   14.168
_cell_angle_alpha   89.990
_cell_angle_beta   90.003
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   1169.126
_cell_formula_units_Z   4
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  0.382  0.578  1.0
  Cs  Cs1  1  0.750  0.882  0.922  1.0
  Cs  Cs2  1  0.250  0.618  0.422  1.0
  Cs  Cs3  1  0.250  0.118  0.079  1.0
  Cs  Cs4  1  0.750  0.518  0.173  1.0
  Cs  Cs5  1  0.750  0.018  0.327  1.0
  Cs  Cs6  1  0.250  0.482  0.827  1.0
  Cs  Cs7  1  0.250  0.982  0.673  1.0
  Cd  Cd8  1  0.750  0.278  0.925  1.0
  Cd  Cd9  1  0.750  0.778  0.575  1.0
  Cd  Cd10  1  0.250  0.722  0.075  1.0
  Cd  Cd11  1  0.250  0.222  0.425  1.0
  Br  Br12  1  0.750  0.527  0.909  1.0
  Br  Br13  1  0.750  0.027  0.591  1.0
  Br  Br14  1  0.250  0.473  0.091  1.0
  Br  Br15  1  0.250  0.973  0.409  1.0
  Br  Br16  1  0.750  0.181  0.096  1.0
  Br  Br17  1  0.750  0.681  0.404  1.0
  Br  Br18  1  0.250  0.819  0.904  1.0
  Br  Br19  1  0.250  0.319  0.596  1.0
  Br  Br20  1  0.013  0.174  0.847  1.0
  Br  Br21  1  0.487  0.674  0.653  1.0
  Br  Br22  1  0.513  0.826  0.153  1.0
  Br  Br23  1  0.987  0.326  0.347  1.0
  Br  Br24  1  0.987  0.826  0.153  1.0
  Br  Br25  1  0.513  0.326  0.347  1.0
  Br  Br26  1  0.487  0.174  0.847  1.0
  Br  Br27  1  0.013  0.674  0.653  1.0
[/CIF]
.