data_Ba2NbBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NbBi
_chemical_formula_sum   'Ba2 Nb1 Bi1'
_cell_volume   182.91
_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
  Ba  Ba0  1  0.76  0.76  0.76  1.0
  Ba  Ba1  1  0.51  0.51  0.51  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.25  0.25  0.25  1.0

data_Ba2NbBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   15.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba2NbBi
_chemical_formula_sum   'Ba6 Nb3 Bi3'
_cell_volume   548.72
_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
  Ba  Ba0  3  0.0  0.0  0.24  1.0
  Ba  Ba1  3  0.0  0.0  0.49  1.0
  Nb  Nb2  3  0.0  0.0  0.0  1.0
  Bi  Bi3  3  0.0  0.0  0.75  1.0

Ba Ba Nb Bi
Ba Ba Nb Bi 0 2 + o + 0 2 o + + 0 2 + + o 0 2 + + + 0 3 o o + 0 3 o + o 0 3 o + + 0 3 + o o 0 3 + o + 0 3 + + o 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 1 2 o o + 1 2 o + o 1 2 o + + 1 2 + o o 1 2 + o + 1 2 + + o 1 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 - o o 2 3 o - o 2 3 o o - 2 3 o o o 
BaNbBaBi is Zintl Phase-derived structured and crystallizes in the trigonal R3m space group. The structure consists of one BaBi framework and one BaNb framework. In the BaBi framework, Ba(2) is bonded to four equivalent Bi(1) atoms to form distorted corner-sharing BaBi4 tetrahedra. There are three shorter (3.89 Å) and one longer (3.94 Å) Ba(2)-Bi(1) bond length. Bi(1) is bonded to four equivalent Ba(2) atoms to form distorted corner-sharing BiBa4 tetrahedra. In the BaNb framework, Ba(1) is bonded to four equivalent Nb(1) atoms to form distorted corner-sharing BaNb4 tetrahedra. There is one shorter (3.78 Å) and three longer (3.95 Å) Ba(1)-Nb(1) bond lengths. Nb(1) is bonded to four equivalent Ba(1) atoms to form distorted corner-sharing NbBa4 tetrahedra.