data_BaBi3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBi3N
_chemical_formula_sum   'Ba1 Bi3 N1'
_cell_volume   139.18
_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  Ba4  1  0.59  0.59  0.59  1.0
  Bi  Bi1  1  0.0  0.59  0.0  1.0
  Bi  Bi2  1  0.0  0.0  0.59  1.0
  Bi  Bi3  1  0.59  0.0  0.0  1.0
  N  N0  1  0.0  0.0  0.0  1.0

data_BaBi3N
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.33
_cell_length_b   7.33
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaBi3N
_chemical_formula_sum   'Ba3 Bi9 N3'
_cell_volume   417.54
_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  0.59  1.0
  Bi  Bi1  9  0.06  0.53  0.53  1.0
  N  N2  3  0.0  0.0  0.0  1.0

Ba Bi Bi Bi N
BaBi3N crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 9-coordinate geometry to nine equivalent Bi(1) atoms. There are three shorter (3.00 Å) and six longer (3.72 Å) Ba(1)-Bi(1) bond lengths. Bi(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one N(1) atom. The Bi(1)-N(1) bond length is 2.12 Å. N(1) is bonded in a distorted T-shaped geometry to three equivalent Bi(1) atoms.