data_RbAlPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbAlPd2
_chemical_formula_sum   'Rb1 Al1 Pd2'
_cell_volume   82.34
_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
  Rb  Rb3  1  0.45  0.45  0.45  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.18  0.18  0.18  1.0
  Pd  Pd2  1  0.73  0.73  0.73  1.0

data_RbAlPd2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RbAlPd2
_chemical_formula_sum   'Rb3 Al3 Pd6'
_cell_volume   247.01
_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
  Rb  Rb0  3  0.0  0.0  0.55  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  Pd  Pd2  3  0.0  0.0  0.27  1.0
  Pd  Pd3  3  0.0  0.0  0.82  1.0

Rb Al Pd Pd
Rb Al Pd Pd 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 - o o 0 3 o - o 0 3 o o - 0 3 o o o 1 2 o o o 1 3 o - - 1 3 - o - 1 3 - - o 1 3 - - - 2 3 o - - 2 3 - o - 2 3 - - o 
RbPd2Al is Heusler structured and crystallizes in the trigonal R3m space group. Rb(1) is bonded in a 11-coordinate geometry to four equivalent Pd(1), four equivalent Pd(2), and three equivalent Al(1) atoms. There are three shorter (2.91 Å) and one longer (3.27 Å) Rb(1)-Pd(1) bond length. There are three shorter (2.91 Å) and one longer (3.27 Å) Rb(1)-Pd(2) bond length. All Rb(1)-Al(1) bond lengths are 3.16 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 1-coordinate geometry to four equivalent Rb(1) and one Al(1) atom. The Pd(1)-Al(1) bond length is 2.15 Å. In the second Pd site, Pd(2) is bonded in a 7-coordinate geometry to four equivalent Rb(1) and three equivalent Al(1) atoms. All Pd(2)-Al(1) bond lengths are 2.91 Å. Al(1) is bonded in a distorted single-bond geometry to three equivalent Rb(1), one Pd(1), and three equivalent Pd(2) atoms.