The material described by Pd17In4Se4 crystallizes in the tetragonal I4/m space group. There are five inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 1-coordinate geometry to one Pd(4), three equivalent In(1), and one Se(1) atom. In the second Pd site, Pd(2) is bonded in a 4-coordinate geometry to two equivalent Pd(4), two equivalent In(1), and two equivalent Se(1) atoms. In the third Pd site, Pd(3) is bonded in a 5-coordinate geometry to one Pd(4), two equivalent In(1), and three equivalent Se(1) atoms. In the fourth Pd site, Pd(4) is bonded to one Pd(1), one Pd(3), two equivalent Pd(2), two equivalent Pd(4), two equivalent Pd(5), and four equivalent In(1) atoms to form distorted PdIn4Pd8 cuboctahedra that share  a cornercorner with one In(1)Pd12 cuboctahedra, corners with two equivalent Pd(4)In4Pd8 cuboctahedra, edges with four equivalent Pd(4)In4Pd8 cuboctahedra, edges with four equivalent In(1)Pd12 cuboctahedra, faces with two equivalent Pd(5)In4Pd8 cuboctahedra, faces with four equivalent In(1)Pd12 cuboctahedra, and faces with five equivalent Pd(4)In4Pd8 cuboctahedra. In the fifth Pd site, Pd(5) is bonded to eight equivalent Pd(4) and four equivalent In(1) atoms to form PdIn4Pd8 cuboctahedra that share edges with eight equivalent In(1)Pd12 cuboctahedra, faces with two equivalent Pd(5)In4Pd8 cuboctahedra, faces with four equivalent In(1)Pd12 cuboctahedra, and faces with eight equivalent Pd(4)In4Pd8 cuboctahedra. In(1) is bonded to one Pd(5), two equivalent Pd(2), two equivalent Pd(3), three equivalent Pd(1), and four equivalent Pd(4) atoms to form InPd12 cuboctahedra that share  a cornercorner with one Pd(4)In4Pd8 cuboctahedra, corners with five equivalent In(1)Pd12 cuboctahedra, edges with two equivalent Pd(5)In4Pd8 cuboctahedra, edges with two equivalent In(1)Pd12 cuboctahedra, edges with four equivalent Pd(4)In4Pd8 cuboctahedra,  a faceface with one Pd(5)In4Pd8 cuboctahedra, faces with four equivalent Pd(4)In4Pd8 cuboctahedra, and faces with four equivalent In(1)Pd12 cuboctahedra. Se(1) is bonded in a 6-coordinate geometry to one Pd(1), two equivalent Pd(2), and three equivalent Pd(3) atoms. is represented by the CIF file [CIF]
data_In4Pd17Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.506
_cell_length_b   10.506
_cell_length_c   10.506
_cell_angle_alpha   92.115
_cell_angle_beta   92.115
_cell_angle_gamma   157.848
_symmetry_Int_Tables_number   1
_cell_volume   429.161
_cell_formula_units_Z   1
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
  In  In0  1  0.338  0.384  0.723  1.0
  In  In1  1  0.662  0.616  0.277  1.0
  In  In2  1  0.616  0.338  0.954  1.0
  In  In3  1  0.384  0.662  0.046  1.0
  Pd  Pd4  1  0.185  0.252  0.436  1.0
  Pd  Pd5  1  0.815  0.748  0.564  1.0
  Pd  Pd6  1  0.748  0.185  0.933  1.0
  Pd  Pd7  1  0.252  0.815  0.067  1.0
  Pd  Pd8  1  0.228  0.545  0.773  1.0
  Pd  Pd9  1  0.772  0.455  0.227  1.0
  Pd  Pd10  1  0.455  0.228  0.682  1.0
  Pd  Pd11  1  0.545  0.772  0.318  1.0
  Pd  Pd12  1  0.698  0.909  0.607  1.0
  Pd  Pd13  1  0.302  0.091  0.393  1.0
  Pd  Pd14  1  0.091  0.698  0.789  1.0
  Pd  Pd15  1  0.909  0.302  0.211  1.0
  Pd  Pd16  1  0.021  0.136  0.158  1.0
  Pd  Pd17  1  0.979  0.864  0.842  1.0
  Pd  Pd18  1  0.864  0.021  0.885  1.0
  Pd  Pd19  1  0.136  0.979  0.115  1.0
  Pd  Pd20  1  0.500  0.500  0.000  1.0
  Se  Se21  1  0.071  0.377  0.448  1.0
  Se  Se22  1  0.929  0.623  0.552  1.0
  Se  Se23  1  0.623  0.071  0.694  1.0
  Se  Se24  1  0.377  0.929  0.306  1.0
[/CIF]
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The material described by Pd17In4Se4 crystallizes in the tetragonal I4/m space group. There are five inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 1-coordinate geometry to one Pd(4), three equivalent In(1), and one Se(1) atom. In the second Pd site, Pd(2) is bonded in a 4-coordinate geometry to two equivalent Pd(4), two equivalent In(1), and two equivalent Se(1) atoms. In the third Pd site, Pd(3) is bonded in a 5-coordinate geometry to one Pd(4), two equivalent In(1), and three equivalent Se(1) atoms. In the fourth Pd site, Pd(4) is bonded to one Pd(1), one Pd(3), two equivalent Pd(2), two equivalent Pd(4), two equivalent Pd(5), and four equivalent In(1) atoms to form distorted PdIn4Pd8 cuboctahedra that share  a cornercorner with one In(1)Pd12 cuboctahedra, corners with two equivalent Pd(4)In4Pd8 cuboctahedra, edges with four equivalent Pd(4)In4Pd8 cuboctahedra, edges with four equivalent In(1)Pd12 cuboctahedra, faces with two equivalent Pd(5)In4Pd8 cuboctahedra, faces with four equivalent In(1)Pd12 cuboctahedra, and faces with five equivalent Pd(4)In4Pd8 cuboctahedra. In the fifth Pd site, Pd(5) is bonded to eight equivalent Pd(4) and four equivalent In(1) atoms to form PdIn4Pd8 cuboctahedra that share edges with eight equivalent In(1)Pd12 cuboctahedra, faces with two equivalent Pd(5)In4Pd8 cuboctahedra, faces with four equivalent In(1)Pd12 cuboctahedra, and faces with eight equivalent Pd(4)In4Pd8 cuboctahedra. In(1) is bonded to one Pd(5), two equivalent Pd(2), two equivalent Pd(3), three equivalent Pd(1), and four equivalent Pd(4) atoms to form InPd12 cuboctahedra that share  a cornercorner with one Pd(4)In4Pd8 cuboctahedra, corners with five equivalent In(1)Pd12 cuboctahedra, edges with two equivalent Pd(5)In4Pd8 cuboctahedra, edges with two equivalent In(1)Pd12 cuboctahedra, edges with four equivalent Pd(4)In4Pd8 cuboctahedra,  a faceface with one Pd(5)In4Pd8 cuboctahedra, faces with four equivalent Pd(4)In4Pd8 cuboctahedra, and faces with four equivalent In(1)Pd12 cuboctahedra. Se(1) is bonded in a 6-coordinate geometry to one Pd(1), two equivalent Pd(2), and three equivalent Pd(3) atoms. is represented by the CIF file [CIF]
data_In4Pd17Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.506
_cell_length_b   10.506
_cell_length_c   10.506
_cell_angle_alpha   92.115
_cell_angle_beta   92.115
_cell_angle_gamma   157.848
_symmetry_Int_Tables_number   1
_cell_volume   429.161
_cell_formula_units_Z   1
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
  In  In0  1  0.338  0.384  0.723  1.0
  In  In1  1  0.662  0.616  0.277  1.0
  In  In2  1  0.616  0.338  0.954  1.0
  In  In3  1  0.384  0.662  0.046  1.0
  Pd  Pd4  1  0.185  0.252  0.436  1.0
  Pd  Pd5  1  0.815  0.748  0.564  1.0
  Pd  Pd6  1  0.748  0.185  0.933  1.0
  Pd  Pd7  1  0.252  0.815  0.067  1.0
  Pd  Pd8  1  0.228  0.545  0.773  1.0
  Pd  Pd9  1  0.772  0.455  0.227  1.0
  Pd  Pd10  1  0.455  0.228  0.682  1.0
  Pd  Pd11  1  0.545  0.772  0.318  1.0
  Pd  Pd12  1  0.698  0.909  0.607  1.0
  Pd  Pd13  1  0.302  0.091  0.393  1.0
  Pd  Pd14  1  0.091  0.698  0.789  1.0
  Pd  Pd15  1  0.909  0.302  0.211  1.0
  Pd  Pd16  1  0.021  0.136  0.158  1.0
  Pd  Pd17  1  0.979  0.864  0.842  1.0
  Pd  Pd18  1  0.864  0.021  0.885  1.0
  Pd  Pd19  1  0.136  0.979  0.115  1.0
  Pd  Pd20  1  0.500  0.500  0.000  1.0
  Se  Se21  1  0.071  0.377  0.448  1.0
  Se  Se22  1  0.929  0.623  0.552  1.0
  Se  Se23  1  0.623  0.071  0.694  1.0
  Se  Se24  1  0.377  0.929  0.306  1.0
[/CIF]
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