data_KLiNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   7.44
_cell_angle_alpha   92.91
_cell_angle_beta   92.91
_cell_angle_gamma   32.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiNb2
_chemical_formula_sum   'K1 Li1 Nb2'
_cell_volume   100.67
_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  0.61  0.0  0.63  1.0
  Li  Li1  1  0.06  0.0  0.42  1.0
  Nb  Nb2  1  0.64  0.0  0.08  1.0
  Nb  Nb3  1  0.21  0.0  0.43  1.0

data_KLiNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   5.03
_cell_length_c   7.44
_cell_angle_alpha   92.91
_cell_angle_beta   90.0
_cell_angle_gamma   106.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiNb2
_chemical_formula_sum   'K1 Li1 Nb2'
_cell_volume   100.67
_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  0.39  0.37  1.0
  Li  Li1  1  0.0  0.94  0.58  1.0
  Nb  Nb2  1  0.0  0.36  0.92  1.0
  Nb  Nb3  1  0.0  0.79  0.57  1.0

K Li Nb Nb
K Li Nb Nb 0 3 o o o 0 1 o o o 0 1 + o o 0 0 + - o 0 2 o o + 1 3 o o o 1 2 - o o 2 3 o o o 2 2 + - o 
KLiNb2 crystallizes in the triclinic P1 space group. K(1) is bonded in a 1-coordinate geometry to one Nb(1) and one Nb(2) atom. The K(1)-Nb(1) bond length is 3.37 Å. The K(1)-Nb(2) bond length is 2.47 Å. Li(1) is bonded in a single-bond geometry to one Nb(1) and one Nb(2) atom. The Li(1)-Nb(1) bond length is 3.22 Å. The Li(1)-Nb(2) bond length is 0.75 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one K(1), one Li(1), one Nb(2), and two equivalent Nb(1) atoms. The Nb(1)-Nb(2) bond length is 3.44 Å. Both Nb(1)-Nb(1) bond lengths are 2.81 Å. In the second Nb site, Nb(2) is bonded in a distorted single-bond geometry to one K(1), one Li(1), and one Nb(1) atom.