data_K2LiNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   8.28
_cell_length_c   12.47
_cell_angle_alpha   90.0
_cell_angle_beta   104.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2LiNbO4
_chemical_formula_sum   'K8 Li4 Nb4 O16'
_cell_volume   591.5
_cell_formula_units_Z   4
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  0.69  0.08  0.91  1.0
  K  K1  1  0.86  0.15  0.69  1.0
  K  K2  1  0.65  0.22  0.11  1.0
  K  K3  1  0.45  0.26  0.66  1.0
  K  K4  1  0.3  0.01  0.39  1.0
  K  K5  1  0.11  0.06  0.94  1.0
  K  K6  1  0.89  0.13  0.36  1.0
  K  K7  1  0.06  0.2  0.14  1.0
  Li  Li8  1  0.48  0.07  0.94  1.0
  Li  Li9  1  0.86  0.93  0.09  1.0
  Li  Li10  1  0.89  0.35  0.97  1.0
  Li  Li11  1  0.27  0.21  0.11  1.0
  Nb  Nb12  1  0.93  0.96  0.24  1.0
  Nb  Nb13  1  0.23  0.82  0.84  1.0
  Nb  Nb14  1  0.52  0.45  0.21  1.0
  Nb  Nb15  1  0.82  0.31  0.81  1.0
  O  O16  1  0.67  0.48  0.42  1.0
  O  O17  1  0.16  0.77  0.06  1.0
  O  O18  1  0.13  0.43  0.49  1.0
  O  O19  1  0.63  0.53  0.24  1.0
  O  O20  1  0.18  0.63  0.97  1.0
  O  O21  1  0.67  0.61  0.61  1.0
  O  O22  1  0.53  0.67  0.85  1.0
  O  O23  1  0.03  0.57  0.59  1.0
  O  O24  1  0.72  0.7  0.46  1.0
  O  O25  1  0.22  0.6  0.21  1.0
  O  O26  1  0.08  0.66  0.45  1.0
  O  O27  1  0.57  0.64  0.09  1.0
  O  O28  1  0.12  0.74  0.82  1.0
  O  O29  1  0.62  0.84  0.56  1.0
  O  O30  1  0.59  0.5  0.99  1.0
  O  O31  1  0.08  0.8  0.63  1.0

data_K2LiNbO4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.93
_cell_length_b   8.28
_cell_length_c   12.37
_cell_angle_alpha   90.0
_cell_angle_beta   102.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   K2LiNbO4
_chemical_formula_sum   'K8 Li4 Nb4 O16'
_cell_volume   591.5
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.18  0.51  0.16  1.0
  K  K1  2  0.18  0.42  0.41  1.0
  K  K2  2  0.43  0.56  0.61  1.0
  K  K3  2  0.44  0.37  0.86  1.0
  Li  Li4  2  0.19  0.57  0.59  1.0
  Li  Li5  2  0.43  0.71  0.44  1.0
  Nb  Nb6  2  0.04  0.81  0.69  1.0
  Nb  Nb7  2  0.34  0.68  0.29  1.0
  O  O8  2  0.05  0.1  0.29  1.0
  O  O9  2  0.09  0.07  0.94  1.0
  O  O10  2  0.1  0.84  0.89  1.0
  O  O11  2  0.13  1.0  0.44  1.0
  O  O12  2  0.25  0.13  0.53  1.0
  O  O13  2  0.29  0.98  0.08  1.0
  O  O14  2  0.3  0.2  0.04  1.0
  O  O15  2  0.34  0.97  0.68  1.0

K K K K K K K K Li Li Li Li Nb Nb Nb Nb O O O O O O O O O O O O O O O O
K K K K K K K K Li Li Li Li Nb Nb Nb Nb O O O O O O O O O O O O O O O O 0 8 o o o 0 2 o o + 0 5 + o o 1 15 o o o 1 3 o o o 2 8 o o - 2 11 o o o 2 30 o o - 2 14 o o o 2 7 + o o 2 9 o - o 2 12 o - o 2 10 o o - 3 18 o o o 3 15 o o o 4 12 - - o 4 6 - o o 4 29 o - o 5 9 - - + 5 15 - o o 5 7 o o + 5 10 - o o 5 13 o - o 5 17 o - + 5 8 o o o 5 11 o o + 6 12 o - o 7 11 o o o 9 17 + o o 9 12 o o o 10 15 o o o 10 30 o o o 13 28 o o o 13 22 o o o 13 31 o o o 14 19 o o o 14 16 o o o 14 25 o o o 16 19 o o o 16 24 o o o 17 20 o o - 17 25 o o o 18 26 o o o 18 23 o o o 19 25 o o o 19 27 o o o 20 28 o o o 21 29 o o o 21 23 + o o 21 24 o o o 22 28 o o o 22 30 o o o 23 24 - o o 23 26 o o o 23 31 o o o 24 29 o o o 24 26 + o o 27 30 o o - 28 31 o o o 
K2LiNbO4 crystallizes in the triclinic P-1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a distorted single-bond geometry to one Li(1) and one Nb(1) atom. The K(1)-Li(1) bond length is 1.42 Å. The K(1)-Nb(1) bond length is 2.53 Å. In the second K site, K(2) is bonded in a 1-coordinate geometry to one Nb(1), one O(1), and one O(3) atom. The K(2)-Nb(1) bond length is 2.09 Å. The K(2)-O(1) bond length is 3.33 Å. The K(2)-O(3) bond length is 3.16 Å. In the third K site, K(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Nb(2), and one O(2) atom. There is one shorter (2.20 Å) and one longer (2.45 Å) K(3)-Li(1) bond length. The K(3)-Nb(2) bond length is 2.53 Å. The K(3)-O(2) bond length is 2.80 Å. In the fourth K site, K(4) is bonded in a 2-coordinate geometry to one Nb(1), one O(3), and one O(6) atom. The K(4)-Nb(1) bond length is 2.52 Å. The K(4)-O(3) bond length is 2.85 Å. The K(4)-O(6) bond length is 3.33 Å. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to one K(1) and two equivalent K(3) atoms. In the second Li site, Li(2) is bonded in a distorted water-like geometry to one Nb(1) and one O(2) atom. The Li(2)-Nb(1) bond length is 1.90 Å. The Li(2)-O(2) bond length is 2.27 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to one K(1), one K(2), one K(4), and one Li(2) atom. In the second Nb site, Nb(2) is bonded in a single-bond geometry to one K(3), one O(1), one O(4), one O(5), and one O(7) atom. The Nb(2)-O(1) bond length is 2.51 Å. The Nb(2)-O(4) bond length is 0.95 Å. The Nb(2)-O(5) bond length is 2.29 Å. The Nb(2)-O(7) bond length is 2.17 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one K(2), one Nb(2), and one O(8) atom. The O(1)-O(8) bond length is 1.97 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(3), one Li(2), and one O(5) atom. The O(2)-O(5) bond length is 1.69 Å. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(2), one K(4), one O(6), and one O(8) atom. The O(3)-O(6) bond length is 1.97 Å. The O(3)-O(8) bond length is 1.92 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one Nb(2) and one O(5) atom. The O(4)-O(5) bond length is 1.98 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Nb(2), one O(2), and one O(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one K(4), one O(3), and one O(8) atom. The O(6)-O(8) bond length is 2.04 Å. In the seventh O site, O(7) is bonded in a single-bond geometry to one Nb(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(6) atom.