data_Li4RhBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4RhBr
_chemical_formula_sum   'Li4 Rh1 Br1'
_cell_volume   92.88
_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
  Li  Li1  1  0.47  0.47  0.72  1.0
  Li  Li2  1  0.47  0.72  0.47  1.0
  Li  Li3  1  0.72  0.47  0.47  1.0
  Li  Li4  1  0.72  0.72  0.72  1.0
  Rh  Rh5  1  0.39  0.39  0.39  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Li4RhBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4RhBr
_chemical_formula_sum   'Li12 Rh3 Br3'
_cell_volume   278.65
_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
  Li  Li0  9  0.08  0.16  0.45  1.0
  Li  Li1  3  0.0  0.0  0.28  1.0
  Rh  Rh2  3  0.0  0.0  0.61  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Li Li Li Li Rh Br
Li Li Li Li Rh Br 0 2 o o o 0 1 o o o 0 3 o o o 0 4 o o o 0 5 + o + 0 5 o + + 0 5 o o + 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + + o 1 5 o + + 1 5 o + o 2 3 o o o 2 4 o o o 2 5 + + o 2 5 + o + 2 5 + o o 3 5 + + + 3 5 + + o 3 5 + o + 3 5 o + + 4 5 + o o 4 5 o + o 4 5 o o + 
Li4RhBr crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), two equivalent Rh(1), and two equivalent Br(1) atoms. The Li(1)-Li(2) bond length is 2.13 Å. Both Li(1)-Li(1) bond lengths are 1.23 Å. There is one shorter (2.14 Å) and one longer (3.08 Å) Li(1)-Rh(1) bond length. Both Li(1)-Br(1) bond lengths are 3.00 Å. In the second Li site, Li(2) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Rh(1), and three equivalent Br(1) atoms. All Li(2)-Rh(1) bond lengths are 2.94 Å. All Li(2)-Br(1) bond lengths are 3.00 Å. Rh(1) is bonded to three equivalent Li(2), six equivalent Li(1), and three equivalent Br(1) atoms to form distorted RhLi9Br3 cuboctahedra that share corners with three equivalent Br(1)Li9Rh3 cuboctahedra, corners with six equivalent Rh(1)Li9Br3 cuboctahedra, edges with three equivalent Br(1)Li9Rh3 cuboctahedra, edges with six equivalent Rh(1)Li9Br3 cuboctahedra, and faces with three equivalent Br(1)Li9Rh3 cuboctahedra. All Rh(1)-Br(1) bond lengths are 3.02 Å. Br(1) is bonded to three equivalent Li(2), six equivalent Li(1), and three equivalent Rh(1) atoms to form distorted BrLi9Rh3 cuboctahedra that share corners with three equivalent Rh(1)Li9Br3 cuboctahedra, edges with three equivalent Rh(1)Li9Br3 cuboctahedra, faces with three equivalent Rh(1)Li9Br3 cuboctahedra, and faces with six equivalent Br(1)Li9Rh3 cuboctahedra.