data_Na2PdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2PdSe
_chemical_formula_sum   'Na2 Pd1 Se1'
_cell_volume   75.77
_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
  Na  Na0  1  0.04  0.04  0.04  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.68  0.68  0.68  1.0
  Se  Se3  1  0.36  0.36  0.36  1.0

data_Na2PdSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   11.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na2PdSe
_chemical_formula_sum   'Na6 Pd3 Se3'
_cell_volume   227.31
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Na  Na1  3  0.0  0.0  0.96  1.0
  Pd  Pd2  3  0.0  0.0  0.32  1.0
  Se  Se3  3  0.0  0.0  0.64  1.0

Na Na Pd Se
Na2PdSe crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a single-bond geometry to one Na(2), three equivalent Pd(1), and three equivalent Se(1) atoms. The Na(1)-Na(2) bond length is 0.44 Å. All Na(1)-Pd(1) bond lengths are 2.76 Å. All Na(1)-Se(1) bond lengths are 2.75 Å. In the second Na site, Na(2) is bonded in a single-bond geometry to one Na(1), four equivalent Pd(1), and three equivalent Se(1) atoms. There are three shorter (2.75 Å) and one longer (3.73 Å) Na(2)-Pd(1) bond length. All Na(2)-Se(1) bond lengths are 2.76 Å. Pd(1) is bonded in a 10-coordinate geometry to three equivalent Na(1), four equivalent Na(2), and three equivalent Se(1) atoms. All Pd(1)-Se(1) bond lengths are 2.75 Å. Se(1) is bonded in a distorted q6 geometry to three equivalent Na(1), three equivalent Na(2), and three equivalent Pd(1) atoms.