data_RbPd3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbPd3Se
_chemical_formula_sum   'Rb1 Pd3 Se1'
_cell_volume   117.42
_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  Rb1  1  0.45  0.45  0.45  1.0
  Pd  Pd2  1  0.0  0.45  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.45  1.0
  Pd  Pd4  1  0.45  0.0  0.0  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_RbPd3Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   8.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RbPd3Se
_chemical_formula_sum   'Rb3 Pd9 Se3'
_cell_volume   352.25
_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  0.45  1.0
  Pd  Pd1  9  0.18  0.37  0.82  1.0
  Se  Se2  3  0.0  0.0  0.0  1.0

Rb Pd Pd Pd Se
Rb Pd Pd Pd Se 0 4 o o o 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 0 1 o o + 0 1 + o o 0 1 + o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 4 o o o 2 4 o o o 3 4 o o o 
RbPd3Se is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Rb(1) is bonded to twelve equivalent Pd(1) atoms to form RbPd12 cuboctahedra that share corners with twelve equivalent Rb(1)Pd12 cuboctahedra, faces with six equivalent Rb(1)Pd12 cuboctahedra, and faces with eight equivalent Se(1)Pd6 octahedra. There are a spread of Rb(1)-Pd(1) bond distances ranging from 3.11-3.82 Å. Pd(1) is bonded in a 1-coordinate geometry to four equivalent Rb(1) and two equivalent Se(1) atoms. There is one shorter (2.20 Å) and one longer (2.70 Å) Pd(1)-Se(1) bond length. Se(1) is bonded to six equivalent Pd(1) atoms to form SePd6 octahedra that share corners with six equivalent Se(1)Pd6 octahedra and faces with eight equivalent Rb(1)Pd12 cuboctahedra. The corner-sharing octahedra are not tilted.