data_KLi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   114.96
_cell_angle_beta   114.96
_cell_angle_gamma   98.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi2O4
_chemical_formula_sum   'K2 Li4 O8'
_cell_volume   173.03
_cell_formula_units_Z   2
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  0.3  0.99  1.0
  K  K1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.0  0.65  0.98  1.0
  Li  Li3  1  0.3  0.65  1.0  1.0
  Li  Li4  1  0.65  0.0  0.99  1.0
  Li  Li5  1  0.65  0.3  0.0  1.0
  O  O6  1  0.57  0.0  0.56  1.0
  O  O7  1  0.02  0.0  0.56  1.0
  O  O8  1  0.3  0.57  0.57  1.0
  O  O9  1  0.3  0.28  0.42  1.0
  O  O10  1  0.0  0.72  0.55  1.0
  O  O11  1  0.3  0.72  0.42  1.0
  O  O12  1  0.57  0.3  0.43  1.0
  O  O13  1  0.72  0.0  0.41  1.0

data_KLi2O4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   98.98
_cell_angle_beta   114.96
_cell_angle_gamma   114.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi2O4
_chemical_formula_sum   'K2 Li4 O8'
_cell_volume   173.03
_cell_formula_units_Z   2
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  0.0  0.0  1.0
  K  K1  1  0.99  0.0  0.3  1.0
  Li  Li2  1  0.0  0.65  0.3  1.0
  Li  Li3  1  0.98  0.0  0.65  1.0
  Li  Li4  1  0.99  0.65  0.0  1.0
  Li  Li5  1  1.0  0.3  0.65  1.0
  O  O6  1  0.41  0.72  0.0  1.0
  O  O7  1  0.42  0.3  0.72  1.0
  O  O8  1  0.42  0.3  0.28  1.0
  O  O9  1  0.43  0.57  0.3  1.0
  O  O10  1  0.55  0.0  0.72  1.0
  O  O11  1  0.56  0.02  0.0  1.0
  O  O12  1  0.56  0.57  0.0  1.0
  O  O13  1  0.57  0.3  0.57  1.0

K K Li Li Li Li O O O O O O O O
KLi2O4 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one K(2), one Li(1), one Li(4), one O(1), one O(2), one O(4), and one O(6) atom. The K(1)-K(2) bond length is 1.84 Å. The K(1)-Li(1) bond length is 2.19 Å. The K(1)-Li(4) bond length is 2.19 Å. The K(1)-O(1) bond length is 2.39 Å. The K(1)-O(2) bond length is 2.54 Å. The K(1)-O(4) bond length is 2.54 Å. The K(1)-O(6) bond length is 2.39 Å. In the second K site, K(2) is bonded in a 1-coordinate geometry to one K(1), one Li(1), one Li(3), one O(2), one O(4), and one O(5) atom. The K(2)-Li(1) bond length is 2.10 Å. The K(2)-Li(3) bond length is 2.13 Å. The K(2)-O(2) bond length is 2.72 Å. The K(2)-O(4) bond length is 2.05 Å. The K(2)-O(5) bond length is 2.54 Å. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Li(2), and one O(6) atom. The Li(1)-Li(2) bond length is 1.77 Å. The Li(1)-O(6) bond length is 2.32 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Li(1), one O(3), one O(6), and one O(8) atom. The Li(2)-O(3) bond length is 2.44 Å. The Li(2)-O(6) bond length is 2.44 Å. The Li(2)-O(8) bond length is 2.44 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one K(2), one Li(4), one O(1), one O(3), and one O(8) atom. The Li(3)-Li(4) bond length is 1.77 Å. The Li(3)-O(1) bond length is 2.44 Å. The Li(3)-O(3) bond length is 2.44 Å. The Li(3)-O(8) bond length is 2.44 Å. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one K(1), one Li(3), and one O(1) atom. The Li(4)-O(1) bond length is 2.32 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one K(1), one Li(3), one Li(4), one O(6), and one O(8) atom. The O(1)-O(6) bond length is 1.77 Å. The O(1)-O(8) bond length is 1.56 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one K(1), one K(2), one O(5), and one O(8) atom. The O(2)-O(5) bond length is 1.67 Å. The O(2)-O(8) bond length is 1.65 Å. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one O(4), and one O(6) atom. The O(3)-O(4) bond length is 1.65 Å. The O(3)-O(6) bond length is 1.56 Å. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one K(1), one K(2), one O(3), and one O(7) atom. The O(4)-O(7) bond length is 1.67 Å. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one K(2) and one O(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one K(1), one Li(1), one Li(2), one O(1), and one O(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one O(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one O(1), and one O(2) atom.