data_KNbBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNbBi
_chemical_formula_sum   'K1 Nb1 Bi1'
_cell_volume   102.92
_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
  K  K1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.58  0.58  0.58  1.0
  Bi  Bi0  1  0.86  0.86  0.86  1.0

data_KNbBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   12.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KNbBi
_chemical_formula_sum   'K3 Nb3 Bi3'
_cell_volume   308.75
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.42  1.0
  Bi  Bi2  3  0.0  0.0  0.14  1.0

K Nb Bi
K Nb Bi 0 2 - - - 0 1 o - - 0 1 - o - 0 1 - - o 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 
KNbBi is half-Heusler structured and crystallizes in the trigonal R3m space group. K(1) is bonded in a single-bond geometry to three equivalent Nb(1) and one Bi(1) atom. All K(1)-Nb(1) bond lengths are 3.24 Å. The K(1)-Bi(1) bond length is 1.81 Å. Nb(1) is bonded in a 7-coordinate geometry to three equivalent K(1) and four equivalent Bi(1) atoms. There are three shorter (3.11 Å) and one longer (3.61 Å) Nb(1)-Bi(1) bond length. Bi(1) is bonded in a single-bond geometry to one K(1) and four equivalent Nb(1) atoms.