The crystal structure described by Pd6SbSe crystallizes in the trigonal R-3m space group. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 14-coordinate geometry to four equivalent Pd(2), four equivalent Pd(3), three equivalent Sb(1), and three equivalent Se(1) atoms. In the second Pd site, Pd(2) is bonded in a 8-coordinate geometry to four equivalent Pd(1), three equivalent Sb(1), and one Se(1) atom. In the third Pd site, Pd(3) is bonded in a 8-coordinate geometry to four equivalent Pd(1), one Sb(1), and three equivalent Se(1) atoms. Sb(1) is bonded in a distorted body-centered cubic geometry to two equivalent Pd(3), six equivalent Pd(1), and six equivalent Pd(2) atoms. Se(1) is bonded in a body-centered cubic geometry to two equivalent Pd(2), six equivalent Pd(1), and six equivalent Pd(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SbPd6Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.861
_cell_length_b   7.861
_cell_length_c   7.861
_cell_angle_alpha   33.562
_cell_angle_beta   33.562
_cell_angle_gamma   33.562
_symmetry_Int_Tables_number   1
_cell_volume   132.230
_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
  Sb  Sb0  1  0.000  0.000  0.000  1.0
  Pd  Pd1  1  0.251  0.251  0.251  1.0
  Pd  Pd2  1  0.749  0.749  0.749  1.0
  Pd  Pd3  1  0.624  0.624  0.624  1.0
  Pd  Pd4  1  0.126  0.126  0.126  1.0
  Pd  Pd5  1  0.874  0.874  0.874  1.0
  Pd  Pd6  1  0.376  0.376  0.376  1.0
  Se  Se7  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by Pd6SbSe crystallizes in the trigonal R-3m space group. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 14-coordinate geometry to four equivalent Pd(2), four equivalent Pd(3), three equivalent Sb(1), and three equivalent Se(1) atoms. In the second Pd site, Pd(2) is bonded in a 8-coordinate geometry to four equivalent Pd(1), three equivalent Sb(1), and one Se(1) atom. In the third Pd site, Pd(3) is bonded in a 8-coordinate geometry to four equivalent Pd(1), one Sb(1), and three equivalent Se(1) atoms. Sb(1) is bonded in a distorted body-centered cubic geometry to two equivalent Pd(3), six equivalent Pd(1), and six equivalent Pd(2) atoms. Se(1) is bonded in a body-centered cubic geometry to two equivalent Pd(2), six equivalent Pd(1), and six equivalent Pd(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SbPd6Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.861
_cell_length_b   7.861
_cell_length_c   7.861
_cell_angle_alpha   33.562
_cell_angle_beta   33.562
_cell_angle_gamma   33.562
_symmetry_Int_Tables_number   1
_cell_volume   132.230
_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
  Sb  Sb0  1  0.000  0.000  0.000  1.0
  Pd  Pd1  1  0.251  0.251  0.251  1.0
  Pd  Pd2  1  0.749  0.749  0.749  1.0
  Pd  Pd3  1  0.624  0.624  0.624  1.0
  Pd  Pd4  1  0.126  0.126  0.126  1.0
  Pd  Pd5  1  0.874  0.874  0.874  1.0
  Pd  Pd6  1  0.376  0.376  0.376  1.0
  Se  Se7  1  0.500  0.500  0.500  1.0
[/CIF]
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