data_Na2UPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2UPd
_chemical_formula_sum   'Na2 U1 Pd1'
_cell_volume   90.17
_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  0.34  0.34  0.34  1.0
  Na  Na1  1  0.78  0.78  0.78  1.0
  U  U3  1  0.56  0.56  0.56  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_Na2UPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na2UPd
_chemical_formula_sum   'Na6 U3 Pd3'
_cell_volume   270.51
_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  0.22  1.0
  Na  Na1  3  0.0  0.0  0.66  1.0
  U  U2  3  0.0  0.0  0.44  1.0
  Pd  Pd3  3  0.0  0.0  -0.0  1.0

Na Na U Pd
Na Na U Pd 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 3 + o + 1 3 o + + 1 3 + + o 1 3 + + + 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 2 3 o + + 2 3 + o + 2 3 + + o 
Na2UPd is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent U(1) and three equivalent Pd(1) atoms to form a mixture of distorted corner and edge-sharing NaU4Pd3 trigonal pyramids. There is one shorter (2.72 Å) and three longer (3.22 Å) Na(1)-U(1) bond lengths. All Na(1)-Pd(1) bond lengths are 2.91 Å. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to four equivalent U(1) and four equivalent Pd(1) atoms. There is one shorter (2.72 Å) and three longer (3.22 Å) Na(2)-U(1) bond lengths. There is one shorter (2.72 Å) and three longer (3.22 Å) Na(2)-Pd(1) bond lengths. U(1) is bonded in a 11-coordinate geometry to four equivalent Na(1), four equivalent Na(2), and three equivalent Pd(1) atoms. All U(1)-Pd(1) bond lengths are 3.19 Å. Pd(1) is bonded in a 10-coordinate geometry to three equivalent Na(1), four equivalent Na(2), and three equivalent U(1) atoms.