data_KNaNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   8.33
_cell_angle_alpha   91.81
_cell_angle_beta   91.81
_cell_angle_gamma   32.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaNb2
_chemical_formula_sum   'K1 Na1 Nb2'
_cell_volume   114.4
_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  0.72  0.0  0.36  1.0
  Na  Na1  1  0.12  0.0  0.63  1.0
  Nb  Nb2  1  0.36  0.0  0.75  1.0
  Nb  Nb3  1  0.28  0.0  0.07  1.0

data_KNaNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.04
_cell_length_c   8.33
_cell_angle_alpha   91.81
_cell_angle_beta   90.0
_cell_angle_gamma   106.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaNb2
_chemical_formula_sum   'K1 Na1 Nb2'
_cell_volume   114.4
_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  0.0  0.28  0.64  1.0
  Na  Na1  1  0.0  0.88  0.37  1.0
  Nb  Nb2  1  0.0  0.64  0.25  1.0
  Nb  Nb3  1  0.0  0.72  0.93  1.0

K Na Nb Nb
K Na Nb Nb 0 3 o o o 0 0 + - o 0 1 + o o 1 2 o o o 2 3 o o + 3 3 + - o 
KNaNb2 crystallizes in the triclinic P1 space group. K(1) is bonded in a 6-coordinate geometry to two equivalent K(1), one Na(1), one Nb(1), and two equivalent Nb(2) atoms. Both K(1)-K(1) bond lengths are 2.84 Å. The K(1)-Na(1) bond length is 2.94 Å. The K(1)-Nb(1) bond length is 3.75 Å. There is one shorter (3.24 Å) and one longer (3.76 Å) K(1)-Nb(2) bond length. Na(1) is bonded in a single-bond geometry to one K(1) and one Nb(1) atom. The Na(1)-Nb(1) bond length is 1.54 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to one K(1), one Na(1), and one Nb(2) atom. The Nb(1)-Nb(2) bond length is 2.73 Å. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to two equivalent K(1), one Nb(1), and two equivalent Nb(2) atoms. Both Nb(2)-Nb(2) bond lengths are 2.84 Å.