data_Na3LiRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3LiRh
_chemical_formula_sum   'Na3 Li1 Rh1'
_cell_volume   120.99
_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  0.0  0.47  0.0  1.0
  Na  Na1  1  0.0  0.0  0.47  1.0
  Na  Na2  1  0.47  0.0  0.0  1.0
  Li  Li4  1  0.0  0.0  0.0  1.0
  Rh  Rh3  1  0.47  0.47  0.47  1.0

data_Na3LiRh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na3LiRh
_chemical_formula_sum   'Na9 Li3 Rh3'
_cell_volume   362.97
_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  9  0.18  0.35  0.82  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Rh  Rh2  3  0.0  0.0  0.47  1.0

Na Na Na Li Rh
Na Na Na Li Rh 0 3 o o o 0 3 o + o 0 4 o o o 0 4 o o - 0 4 - o o 0 4 - o - 1 3 o o o 1 3 o o + 1 4 o o o 1 4 o - o 1 4 - o o 1 4 - - o 2 3 o o o 2 3 + o o 2 4 o o o 2 4 o o - 2 4 o - o 2 4 o - - 3 4 o o o 
Na3LiRh is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Na(1) is bonded to two equivalent Li(1) and four equivalent Rh(1) atoms to form a mixture of distorted face, corner, and edge-sharing NaLi2Rh4 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. There is one shorter (2.34 Å) and one longer (2.61 Å) Na(1)-Li(1) bond length. There are a spread of Na(1)-Rh(1) bond distances ranging from 3.31-3.69 Å. Li(1) is bonded to six equivalent Na(1) atoms to form LiNa6 octahedra that share corners with six equivalent Li(1)Na6 octahedra and faces with eight equivalent Rh(1)Na12 cuboctahedra. The corner-sharing octahedra are not tilted. Rh(1) is bonded to twelve equivalent Na(1) atoms to form RhNa12 cuboctahedra that share corners with twelve equivalent Rh(1)Na12 cuboctahedra, faces with six equivalent Rh(1)Na12 cuboctahedra, and faces with eight equivalent Li(1)Na6 octahedra.