The material described by Cs4PdP2Se8 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one Pd(1), two equivalent Se(1), two equivalent Se(2), two equivalent Se(3), and three equivalent Se(4) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to two equivalent Se(1), two equivalent Se(3), two equivalent Se(4), and three equivalent Se(2) atoms. Pd(1) is bonded to two equivalent Cs(1), two equivalent Se(1), and two equivalent Se(3) atoms to form distorted PdCs2Se4 octahedra that share edges with two equivalent P(1)Se4 tetrahedra. P(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form PSe4 tetrahedra that share  an edgeedge with one Pd(1)Cs2Se4 octahedra. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Pd(1), and one P(1) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), and one P(1) atom. In the third Se site, Se(3) is bonded in a 2-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Pd(1), and one P(1) atom. In the fourth Se site, Se(4) is bonded in a 1-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Cs4P2PdSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.884
_cell_length_b   7.730
_cell_length_c   10.322
_cell_angle_alpha   86.542
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1105.721
_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  0.131  0.823  0.678  1.0
  Cs  Cs1  1  0.631  0.177  0.822  1.0
  Cs  Cs2  1  0.869  0.177  0.322  1.0
  Cs  Cs3  1  0.369  0.823  0.178  1.0
  Cs  Cs4  1  0.346  0.272  0.537  1.0
  Cs  Cs5  1  0.846  0.728  0.963  1.0
  Cs  Cs6  1  0.654  0.728  0.463  1.0
  Cs  Cs7  1  0.154  0.272  0.037  1.0
  P  P8  1  0.420  0.762  0.759  1.0
  P  P9  1  0.920  0.238  0.741  1.0
  P  P10  1  0.580  0.238  0.241  1.0
  P  P11  1  0.080  0.762  0.259  1.0
  Pd  Pd12  1  0.000  0.500  0.500  1.0
  Pd  Pd13  1  0.500  0.500  0.000  1.0
  Se  Se14  1  0.072  0.313  0.676  1.0
  Se  Se15  1  0.572  0.687  0.824  1.0
  Se  Se16  1  0.928  0.687  0.324  1.0
  Se  Se17  1  0.428  0.313  0.176  1.0
  Se  Se18  1  0.394  0.763  0.549  1.0
  Se  Se19  1  0.894  0.237  0.951  1.0
  Se  Se20  1  0.606  0.237  0.451  1.0
  Se  Se21  1  0.106  0.763  0.049  1.0
  Se  Se22  1  0.146  0.528  0.363  1.0
  Se  Se23  1  0.646  0.472  0.137  1.0
  Se  Se24  1  0.854  0.472  0.637  1.0
  Se  Se25  1  0.354  0.528  0.863  1.0
  Se  Se26  1  0.374  0.006  0.838  1.0
  Se  Se27  1  0.874  0.994  0.662  1.0
  Se  Se28  1  0.626  0.994  0.162  1.0
  Se  Se29  1  0.126  0.006  0.338  1.0
[/CIF]
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The material described by Cs4PdP2Se8 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one Pd(1), two equivalent Se(1), two equivalent Se(2), two equivalent Se(3), and three equivalent Se(4) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to two equivalent Se(1), two equivalent Se(3), two equivalent Se(4), and three equivalent Se(2) atoms. Pd(1) is bonded to two equivalent Cs(1), two equivalent Se(1), and two equivalent Se(3) atoms to form distorted PdCs2Se4 octahedra that share edges with two equivalent P(1)Se4 tetrahedra. P(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form PSe4 tetrahedra that share  an edgeedge with one Pd(1)Cs2Se4 octahedra. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Pd(1), and one P(1) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), and one P(1) atom. In the third Se site, Se(3) is bonded in a 2-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Pd(1), and one P(1) atom. In the fourth Se site, Se(4) is bonded in a 1-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Cs4P2PdSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.884
_cell_length_b   7.730
_cell_length_c   10.322
_cell_angle_alpha   86.542
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1105.721
_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  0.131  0.823  0.678  1.0
  Cs  Cs1  1  0.631  0.177  0.822  1.0
  Cs  Cs2  1  0.869  0.177  0.322  1.0
  Cs  Cs3  1  0.369  0.823  0.178  1.0
  Cs  Cs4  1  0.346  0.272  0.537  1.0
  Cs  Cs5  1  0.846  0.728  0.963  1.0
  Cs  Cs6  1  0.654  0.728  0.463  1.0
  Cs  Cs7  1  0.154  0.272  0.037  1.0
  P  P8  1  0.420  0.762  0.759  1.0
  P  P9  1  0.920  0.238  0.741  1.0
  P  P10  1  0.580  0.238  0.241  1.0
  P  P11  1  0.080  0.762  0.259  1.0
  Pd  Pd12  1  0.000  0.500  0.500  1.0
  Pd  Pd13  1  0.500  0.500  0.000  1.0
  Se  Se14  1  0.072  0.313  0.676  1.0
  Se  Se15  1  0.572  0.687  0.824  1.0
  Se  Se16  1  0.928  0.687  0.324  1.0
  Se  Se17  1  0.428  0.313  0.176  1.0
  Se  Se18  1  0.394  0.763  0.549  1.0
  Se  Se19  1  0.894  0.237  0.951  1.0
  Se  Se20  1  0.606  0.237  0.451  1.0
  Se  Se21  1  0.106  0.763  0.049  1.0
  Se  Se22  1  0.146  0.528  0.363  1.0
  Se  Se23  1  0.646  0.472  0.137  1.0
  Se  Se24  1  0.854  0.472  0.637  1.0
  Se  Se25  1  0.354  0.528  0.863  1.0
  Se  Se26  1  0.374  0.006  0.838  1.0
  Se  Se27  1  0.874  0.994  0.662  1.0
  Se  Se28  1  0.626  0.994  0.162  1.0
  Se  Se29  1  0.126  0.006  0.338  1.0
[/CIF]
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