data_Na5Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Bi
_chemical_formula_sum   'Na5 Bi1'
_cell_volume   185.14
_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  Na1  1  0.0  0.0  0.0  1.0
  Na  Na2  1  0.39  0.39  0.39  1.0
  Na  Na3  1  0.65  0.39  0.65  1.0
  Na  Na4  1  0.65  0.65  0.39  1.0
  Na  Na5  1  0.39  0.65  0.65  1.0
  Bi  Bi0  1  0.79  0.79  0.79  1.0

data_Na5Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   15.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na5Bi
_chemical_formula_sum   'Na15 Bi3'
_cell_volume   555.43
_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  0.17  0.09  0.43  1.0
  Na  Na1  3  0.0  0.0  0.0  1.0
  Na  Na2  3  0.0  0.0  0.61  1.0
  Bi  Bi3  3  0.0  0.0  0.21  1.0

Na Na Na Na Na Bi
Na5Bi crystallizes in the trigonal R3m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to three equivalent Na(2), three equivalent Na(3), and one Bi(1) atom. All Na(1)-Na(2) bond lengths are 3.82 Å. All Na(1)-Na(3) bond lengths are 3.16 Å. The Na(1)-Bi(1) bond length is 3.36 Å. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to three equivalent Na(1), three equivalent Na(3), and three equivalent Bi(1) atoms. All Na(2)-Na(3) bond lengths are 2.86 Å. All Na(2)-Bi(1) bond lengths are 3.80 Å. In the third Na site, Na(3) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), two equivalent Na(3), and two equivalent Bi(1) atoms. Both Na(3)-Na(3) bond lengths are 1.65 Å. There is one shorter (3.27 Å) and one longer (3.56 Å) Na(3)-Bi(1) bond length. Bi(1) is bonded in a 10-coordinate geometry to one Na(1), three equivalent Na(2), and six equivalent Na(3) atoms.