data_Rb2NaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2NaBi
_chemical_formula_sum   'Rb2 Na1 Bi1'
_cell_volume   172.28
_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  Rb2  1  0.21  0.21  0.21  1.0
  Rb  Rb3  1  0.62  0.62  0.62  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.42  0.42  0.42  1.0

data_Rb2NaBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   15.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Rb2NaBi
_chemical_formula_sum   'Rb6 Na3 Bi3'
_cell_volume   516.84
_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  0.38  1.0
  Rb  Rb1  3  0.0  0.0  0.79  1.0
  Na  Na2  3  0.0  0.0  0.0  1.0
  Bi  Bi3  3  0.0  0.0  0.58  1.0

Rb Rb Na Bi
Rb Rb Na Bi 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 - o o 2 3 o - o 2 3 o o - 
Rb2NaBi is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 1-coordinate geometry to four equivalent Na(1) and one Bi(1) atom. There is one shorter (3.19 Å) and three longer (4.08 Å) Rb(1)-Na(1) bond lengths. The Rb(1)-Bi(1) bond length is 3.19 Å. In the second Rb site, Rb(2) is bonded in a distorted single-bond geometry to three equivalent Na(1) and one Bi(1) atom. All Rb(2)-Na(1) bond lengths are 3.66 Å. The Rb(2)-Bi(1) bond length is 3.19 Å. Na(1) is bonded in a 10-coordinate geometry to three equivalent Rb(2), four equivalent Rb(1), and three equivalent Bi(1) atoms. All Na(1)-Bi(1) bond lengths are 3.82 Å. Bi(1) is bonded in a distorted linear geometry to one Rb(1), one Rb(2), and three equivalent Na(1) atoms.