data_K2BaNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   7.06
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   94.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaNb
_chemical_formula_sum   'K2 Ba1 Nb1'
_cell_volume   183.04
_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  0.85  0.53  0.5  1.0
  K  K2  1  0.55  0.53  0.11  1.0
  Ba  Ba0  1  0.7  0.0  0.3  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

data_K2BaNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   6.63
_cell_length_c   7.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaNb
_chemical_formula_sum   'K2 Ba1 Nb1'
_cell_volume   183.04
_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  K0  1  0.15  0.5  0.47  1.0
  K  K1  1  0.45  0.89  0.47  1.0
  Ba  Ba2  1  0.3  0.7  0.0  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

K K Ba Nb
K K Ba Nb 0 1 o o o 2 3 + o o 
K2BaNb crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 2-coordinate geometry to four equivalent K(2) and one Ba(1) atom. There are a spread of K(1)-K(2) bond distances ranging from 2.81-4.66 Å. The K(1)-Ba(1) bond length is 3.59 Å. In the second K site, K(2) is bonded in a 12-coordinate geometry to two equivalent K(2), four equivalent K(1), two equivalent Ba(1), and four equivalent Nb(1) atoms. Both K(2)-K(2) bond lengths are 3.92 Å. There is one shorter (3.59 Å) and one longer (4.01 Å) K(2)-Ba(1) bond length. There are a spread of K(2)-Nb(1) bond distances ranging from 3.84-4.36 Å. Ba(1) is bonded in a distorted single-bond geometry to one K(1), two equivalent K(2), and one Nb(1) atom. The Ba(1)-Nb(1) bond length is 2.42 Å. Nb(1) is bonded in a distorted single-bond geometry to four equivalent K(2) and one Ba(1) atom.