data_BaNaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65
_cell_length_b   8.65
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaBi
_chemical_formula_sum   'Ba3 Na3 Bi3'
_cell_volume   332.31
_cell_formula_units_Z   3
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
  Ba  Ba0  1  0.63  0.0  0.0  1.0
  Ba  Ba1  1  0.19  0.14  0.0  1.0
  Ba  Ba2  1  0.51  0.35  0.0  1.0
  Na  Na6  1  0.56  0.0  0.57  1.0
  Na  Na7  1  0.04  0.8  0.57  1.0
  Na  Na8  1  0.72  0.68  0.57  1.0
  Bi  Bi3  1  0.0  0.0  0.0  1.0
  Bi  Bi4  1  0.32  0.5  0.57  1.0
  Bi  Bi5  1  0.0  0.99  0.57  1.0

data_BaNaBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.13
_cell_length_b   8.65
_cell_length_c   8.65
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaBi
_chemical_formula_sum   'Ba3 Na3 Bi3'
_cell_volume   332.31
_cell_formula_units_Z   3
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
  Ba  Ba0  1  -0.0  0.63  0.0  1.0
  Ba  Ba1  1  -0.0  0.19  0.14  1.0
  Ba  Ba2  1  0.0  0.51  0.35  1.0
  Na  Na3  1  0.57  0.04  0.8  1.0
  Na  Na4  1  0.57  0.56  0.0  1.0
  Na  Na5  1  0.57  0.72  0.68  1.0
  Bi  Bi6  1  0.0  0.0  0.0  1.0
  Bi  Bi7  1  0.57  0.0  0.99  1.0
  Bi  Bi8  1  0.57  0.32  0.5  1.0

Ba Ba Ba Na Na Na Bi Bi Bi
Ba Ba Ba Na Na Na Bi Bi Bi 0 3 o o - 1 6 o o o 1 2 o o o 1 7 o o - 2 7 o o o 2 7 o o - 3 7 o - o 4 8 o o o 4 5 - o o 5 7 o o o 5 8 + o o 7 8 o - o 
NaBaBi crystallizes in the triclinic P1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 1-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), and one Bi(2) atom. There is one shorter (2.29 Å) and one longer (2.96 Å) Na(1)-Ba(1) bond length. There is one shorter (3.95 Å) and one longer (4.37 Å) Na(1)-Ba(3) bond length. The Na(1)-Bi(2) bond length is 3.78 Å. In the second Na site, Na(2) is bonded in a single-bond geometry to one Bi(3) atom. The Na(2)-Bi(3) bond length is 1.83 Å. In the third Na site, Na(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(3), one Bi(2), and one Bi(3) atom. There is one shorter (3.38 Å) and one longer (3.86 Å) Na(3)-Ba(3) bond length. The Na(3)-Bi(2) bond length is 2.96 Å. The Na(3)-Bi(3) bond length is 2.56 Å. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to two equivalent Na(1), one Ba(3), and one Bi(1) atom. The Ba(1)-Ba(3) bond length is 3.61 Å. The Ba(1)-Bi(1) bond length is 3.23 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one Ba(3), one Bi(1), and two equivalent Bi(2) atoms. The Ba(2)-Ba(3) bond length is 2.45 Å. The Ba(2)-Bi(1) bond length is 1.46 Å. There is one shorter (3.49 Å) and one longer (3.96 Å) Ba(2)-Bi(2) bond length. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Na(3), one Ba(1), one Ba(2), and two equivalent Bi(2) atoms. There is one shorter (3.36 Å) and one longer (3.84 Å) Ba(3)-Bi(2) bond length. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a single-bond geometry to one Ba(1) and one Ba(2) atom. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one Na(1), one Na(3), two equivalent Ba(2), and two equivalent Ba(3) atoms. In the third Bi site, Bi(3) is bonded in a distorted single-bond geometry to one Na(2) and one Na(3) atom.