data_RbNb3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbNb3Bi
_chemical_formula_sum   'Rb1 Nb3 Bi1'
_cell_volume   118.82
_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  Rb4  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.0  0.46  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.46  1.0
  Nb  Nb2  1  0.46  0.0  0.0  1.0
  Bi  Bi3  1  0.46  0.46  0.46  1.0

data_RbNb3Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RbNb3Bi
_chemical_formula_sum   'Rb3 Nb9 Bi3'
_cell_volume   356.45
_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  0.0  1.0
  Nb  Nb1  9  0.18  0.36  0.82  1.0
  Bi  Bi2  3  0.0  0.0  0.46  1.0

Rb Nb Nb Nb Bi
Rb Nb Nb Nb Bi 0 3 - o o 0 3 o o o 0 1 o - o 0 1 o o o 0 2 o o - 0 2 o o o 0 4 o o o 1 4 o o o 1 4 o o - 1 4 - o o 1 4 - o - 2 4 o o o 2 4 o - o 2 4 - o o 2 4 - - o 3 4 o o o 3 4 o o - 3 4 o - o 3 4 o - - 
RbNb3Bi is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Rb(1) is bonded to six equivalent Nb(1) atoms to form RbNb6 octahedra that share corners with six equivalent Rb(1)Nb6 octahedra and faces with eight equivalent Bi(1)Nb12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.25 Å) and three longer (2.66 Å) Rb(1)-Nb(1) bond lengths. Nb(1) is bonded in a 2-coordinate geometry to two equivalent Rb(1) and four equivalent Bi(1) atoms. There are a spread of Nb(1)-Bi(1) bond distances ranging from 3.18-3.77 Å. Bi(1) is bonded to twelve equivalent Nb(1) atoms to form distorted BiNb12 cuboctahedra that share corners with twelve equivalent Bi(1)Nb12 cuboctahedra, faces with six equivalent Bi(1)Nb12 cuboctahedra, and faces with eight equivalent Rb(1)Nb6 octahedra.