The material described by PdSe crystallizes in the tetragonal P4_2/mbc space group. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a square co-planar geometry to two equivalent Se(1) and two equivalent Se(2) atoms. In the second Pd site, Pd(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se(1) atoms. In the third Pd site, Pd(3) is bonded in a rectangular see-saw-like geometry to two equivalent Se(1) and two equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Pd(1), one Pd(3), and two equivalent Pd(2) atoms to form a mixture of corner and edge-sharing SePd4 tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Pd(1) and two equivalent Pd(3) atoms to form a mixture of distorted corner and edge-sharing SePd4 tetrahedra. is represented by the CIF card [CIF]
data_PdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.061
_cell_length_b   11.686
_cell_length_c   11.686
_cell_angle_alpha   90.002
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   964.333
_cell_formula_units_Z   24
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
  Pd  Pd0  1  0.500  0.142  0.269  1.0
  Pd  Pd1  1  1.000  0.769  0.642  1.0
  Pd  Pd2  1  0.500  0.870  0.045  1.0
  Pd  Pd3  1  1.000  0.269  0.858  1.0
  Pd  Pd4  1  1.000  0.545  0.370  1.0
  Pd  Pd5  1  1.000  0.731  0.142  1.0
  Pd  Pd6  1  0.500  0.130  0.955  1.0
  Pd  Pd7  1  1.000  0.455  0.630  1.0
  Pd  Pd8  1  0.500  0.630  0.545  1.0
  Pd  Pd9  1  0.750  0.887  0.387  1.0
  Pd  Pd10  1  0.250  0.613  0.887  1.0
  Pd  Pd11  1  0.250  0.387  0.113  1.0
  Pd  Pd12  1  0.500  0.358  0.769  1.0
  Pd  Pd13  1  0.750  0.113  0.613  1.0
  Pd  Pd14  1  0.500  0.642  0.231  1.0
  Pd  Pd15  1  0.500  0.370  0.455  1.0
  Pd  Pd16  1  1.000  0.955  0.870  1.0
  Pd  Pd17  1  0.250  0.113  0.613  1.0
  Pd  Pd18  1  0.250  0.887  0.387  1.0
  Pd  Pd19  1  0.750  0.613  0.887  1.0
  Pd  Pd20  1  0.750  0.387  0.113  1.0
  Pd  Pd21  1  0.500  0.858  0.731  1.0
  Pd  Pd22  1  1.000  0.231  0.358  1.0
  Pd  Pd23  1  1.000  0.045  0.130  1.0
  Se  Se24  1  0.224  0.890  0.177  1.0
  Se  Se25  1  0.250  0.596  0.096  1.0
  Se  Se26  1  0.250  0.096  0.404  1.0
  Se  Se27  1  0.724  0.823  0.890  1.0
  Se  Se28  1  0.724  0.323  0.610  1.0
  Se  Se29  1  0.776  0.610  0.677  1.0
  Se  Se30  1  0.224  0.110  0.823  1.0
  Se  Se31  1  0.750  0.904  0.596  1.0
  Se  Se32  1  0.250  0.404  0.904  1.0
  Se  Se33  1  0.276  0.177  0.110  1.0
  Se  Se34  1  0.224  0.390  0.323  1.0
  Se  Se35  1  0.776  0.390  0.323  1.0
  Se  Se36  1  0.276  0.677  0.390  1.0
  Se  Se37  1  0.276  0.823  0.890  1.0
  Se  Se38  1  0.750  0.404  0.904  1.0
  Se  Se39  1  0.724  0.677  0.390  1.0
  Se  Se40  1  0.276  0.323  0.610  1.0
  Se  Se41  1  0.776  0.890  0.177  1.0
  Se  Se42  1  0.750  0.096  0.404  1.0
  Se  Se43  1  0.224  0.610  0.677  1.0
  Se  Se44  1  0.750  0.596  0.096  1.0
  Se  Se45  1  0.724  0.177  0.110  1.0
  Se  Se46  1  0.250  0.904  0.596  1.0
  Se  Se47  1  0.776  0.110  0.823  1.0
[/CIF]
.
The material described by PdSe crystallizes in the tetragonal P4_2/mbc space group. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a square co-planar geometry to two equivalent Se(1) and two equivalent Se(2) atoms. In the second Pd site, Pd(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se(1) atoms. In the third Pd site, Pd(3) is bonded in a rectangular see-saw-like geometry to two equivalent Se(1) and two equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Pd(1), one Pd(3), and two equivalent Pd(2) atoms to form a mixture of corner and edge-sharing SePd4 tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Pd(1) and two equivalent Pd(3) atoms to form a mixture of distorted corner and edge-sharing SePd4 tetrahedra. is represented by the CIF card [CIF]
data_PdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.061
_cell_length_b   11.686
_cell_length_c   11.686
_cell_angle_alpha   90.002
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   964.333
_cell_formula_units_Z   24
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
  Pd  Pd0  1  0.500  0.142  0.269  1.0
  Pd  Pd1  1  1.000  0.769  0.642  1.0
  Pd  Pd2  1  0.500  0.870  0.045  1.0
  Pd  Pd3  1  1.000  0.269  0.858  1.0
  Pd  Pd4  1  1.000  0.545  0.370  1.0
  Pd  Pd5  1  1.000  0.731  0.142  1.0
  Pd  Pd6  1  0.500  0.130  0.955  1.0
  Pd  Pd7  1  1.000  0.455  0.630  1.0
  Pd  Pd8  1  0.500  0.630  0.545  1.0
  Pd  Pd9  1  0.750  0.887  0.387  1.0
  Pd  Pd10  1  0.250  0.613  0.887  1.0
  Pd  Pd11  1  0.250  0.387  0.113  1.0
  Pd  Pd12  1  0.500  0.358  0.769  1.0
  Pd  Pd13  1  0.750  0.113  0.613  1.0
  Pd  Pd14  1  0.500  0.642  0.231  1.0
  Pd  Pd15  1  0.500  0.370  0.455  1.0
  Pd  Pd16  1  1.000  0.955  0.870  1.0
  Pd  Pd17  1  0.250  0.113  0.613  1.0
  Pd  Pd18  1  0.250  0.887  0.387  1.0
  Pd  Pd19  1  0.750  0.613  0.887  1.0
  Pd  Pd20  1  0.750  0.387  0.113  1.0
  Pd  Pd21  1  0.500  0.858  0.731  1.0
  Pd  Pd22  1  1.000  0.231  0.358  1.0
  Pd  Pd23  1  1.000  0.045  0.130  1.0
  Se  Se24  1  0.224  0.890  0.177  1.0
  Se  Se25  1  0.250  0.596  0.096  1.0
  Se  Se26  1  0.250  0.096  0.404  1.0
  Se  Se27  1  0.724  0.823  0.890  1.0
  Se  Se28  1  0.724  0.323  0.610  1.0
  Se  Se29  1  0.776  0.610  0.677  1.0
  Se  Se30  1  0.224  0.110  0.823  1.0
  Se  Se31  1  0.750  0.904  0.596  1.0
  Se  Se32  1  0.250  0.404  0.904  1.0
  Se  Se33  1  0.276  0.177  0.110  1.0
  Se  Se34  1  0.224  0.390  0.323  1.0
  Se  Se35  1  0.776  0.390  0.323  1.0
  Se  Se36  1  0.276  0.677  0.390  1.0
  Se  Se37  1  0.276  0.823  0.890  1.0
  Se  Se38  1  0.750  0.404  0.904  1.0
  Se  Se39  1  0.724  0.677  0.390  1.0
  Se  Se40  1  0.276  0.323  0.610  1.0
  Se  Se41  1  0.776  0.890  0.177  1.0
  Se  Se42  1  0.750  0.096  0.404  1.0
  Se  Se43  1  0.224  0.610  0.677  1.0
  Se  Se44  1  0.750  0.596  0.096  1.0
  Se  Se45  1  0.724  0.177  0.110  1.0
  Se  Se46  1  0.250  0.904  0.596  1.0
  Se  Se47  1  0.776  0.110  0.823  1.0
[/CIF]
.