data_KLi2Mn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   12.75
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   93.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi2Mn2O4
_chemical_formula_sum   'K2 Li4 Mn4 O8'
_cell_volume   227.31
_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  0.75  0.56  0.86  1.0
  K  K1  1  0.22  0.19  0.61  1.0
  Li  Li2  1  0.08  0.56  0.92  1.0
  Li  Li3  1  0.08  0.82  0.92  1.0
  Li  Li4  1  0.89  0.19  0.55  1.0
  Li  Li5  1  0.89  0.93  0.55  1.0
  Mn  Mn6  1  0.48  0.0  0.73  1.0
  Mn  Mn7  1  0.0  0.37  0.0  1.0
  Mn  Mn8  1  0.48  0.37  0.73  1.0
  Mn  Mn9  1  0.0  0.0  0.0  1.0
  O  O10  1  0.46  0.13  0.15  1.0
  O  O11  1  0.46  0.24  0.15  1.0
  O  O12  1  0.5  0.5  0.32  1.0
  O  O13  1  0.5  0.62  0.32  1.0
  O  O14  1  0.83  0.24  0.63  1.0
  O  O15  1  0.83  0.14  0.63  1.0
  O  O16  1  0.13  0.51  0.84  1.0
  O  O17  1  0.13  0.61  0.84  1.0

data_KLi2Mn2O4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   5.48
_cell_length_c   12.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi2Mn2O4
_chemical_formula_sum   'K2 Li4 Mn4 O8'
_cell_volume   227.31
_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  0.25  0.14  0.44  1.0
  K  K1  1  0.78  0.39  0.81  1.0
  Li  Li2  1  0.11  0.45  0.07  1.0
  Li  Li3  1  0.11  0.45  0.81  1.0
  Li  Li4  1  0.92  0.08  0.18  1.0
  Li  Li5  1  0.92  0.08  0.44  1.0
  Mn  Mn6  1  0.0  0.0  0.0  1.0
  Mn  Mn7  1  0.0  0.0  0.63  1.0
  Mn  Mn8  1  0.52  0.27  0.0  1.0
  Mn  Mn9  1  0.52  0.27  0.63  1.0
  O  O10  1  0.17  0.37  0.76  1.0
  O  O11  1  0.17  0.37  0.86  1.0
  O  O12  1  0.5  0.68  0.38  1.0
  O  O13  1  0.5  0.68  0.5  1.0
  O  O14  1  0.54  0.85  0.76  1.0
  O  O15  1  0.54  0.85  0.87  1.0
  O  O16  1  0.87  0.16  0.39  1.0
  O  O17  1  0.87  0.16  0.49  1.0

K K Li Li Li Li Mn Mn Mn Mn O O O O O O O O
K K Li Li Li Li Mn Mn Mn Mn O O O O O O O O 0 2 + o o 0 8 o o o 1 4 - o o 1 8 o o o 2 16 o o o 2 17 o o o 2 7 o o + 3 5 - o o 3 9 o + + 3 17 o o o 3 6 o + o 4 15 o o o 4 14 o o o 5 6 o + o 5 6 + + o 5 9 + + + 6 9 o o + 6 9 + o + 6 15 o o o 7 11 - o o 7 11 o o o 7 8 - o - 7 8 o o - 7 16 o o - 8 16 o o o 8 14 o o o 9 15 - o - 9 10 - o o 9 10 o o o 10 11 o o o 12 13 o o o 
KLi2Mn2O4 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one Li(1), two equivalent O(3), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms. The K(1)-Li(1) bond length is 1.10 Å. There is one shorter (2.76 Å) and one longer (3.13 Å) K(1)-O(3) bond length. There is one shorter (2.76 Å) and one longer (3.13 Å) K(1)-O(4) bond length. There is one shorter (1.41 Å) and one longer (2.09 Å) K(1)-O(7) bond length. There is one shorter (1.41 Å) and one longer (2.09 Å) K(1)-O(8) bond length. In the second K site, K(2) is bonded in a 5-coordinate geometry to one Li(3), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. The K(2)-Li(3) bond length is 1.10 Å. There is one shorter (2.76 Å) and one longer (3.13 Å) K(2)-O(2) bond length. There is one shorter (1.41 Å) and one longer (2.09 Å) K(2)-O(5) bond length. There is one shorter (1.41 Å) and one longer (2.09 Å) K(2)-O(6) bond length. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted water-like geometry to one K(1), one O(3), one O(4), one O(7), and one O(8) atom. The Li(1)-O(3) bond length is 2.59 Å. The Li(1)-O(4) bond length is 2.62 Å. The Li(1)-O(7) bond length is 0.75 Å. The Li(1)-O(8) bond length is 0.83 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one Mn(4) and one O(8) atom. The Li(2)-Mn(4) bond length is 2.39 Å. The Li(2)-O(8) bond length is 2.68 Å. In the third Li site, Li(3) is bonded in a water-like geometry to one K(2), one O(2), one O(5), and one O(6) atom. The Li(3)-O(2) bond length is 2.59 Å. The Li(3)-O(5) bond length is 0.75 Å. The Li(3)-O(6) bond length is 0.83 Å. In the fourth Li site, Li(4) is bonded in a 2-coordinate geometry to two equivalent Mn(1) atoms. There is one shorter (1.92 Å) and one longer (2.30 Å) Li(4)-Mn(1) bond length. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to two equivalent Li(4) and one O(6) atom. The Mn(1)-O(6) bond length is 2.20 Å. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one O(7), two equivalent O(2), and two equivalent O(3) atoms. The Mn(2)-O(7) bond length is 2.03 Å. There is one shorter (2.37 Å) and one longer (2.58 Å) Mn(2)-O(2) bond length. There is one shorter (2.85 Å) and one longer (2.95 Å) Mn(2)-O(3) bond length. In the third Mn site, Mn(3) is bonded in a distorted linear geometry to one O(2), one O(3), one O(5), and one O(7) atom. The Mn(3)-O(2) bond length is 2.83 Å. The Mn(3)-O(3) bond length is 2.83 Å. The Mn(3)-O(5) bond length is 2.20 Å. The Mn(3)-O(7) bond length is 2.20 Å. In the fourth Mn site, Mn(4) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent O(1) atoms. There is one shorter (2.37 Å) and one longer (2.58 Å) Mn(4)-O(1) bond length. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Mn(4) and one O(2) atom. The O(1)-O(2) bond length is 1.46 Å. In the second O site, O(2) is bonded in a 7-coordinate geometry to two equivalent K(2), one Li(3), one Mn(3), two equivalent Mn(2), and one O(1) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to two equivalent K(1), one Li(1), one Mn(3), two equivalent Mn(2), and one O(4) atom. The O(3)-O(4) bond length is 1.46 Å. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent K(1), one Li(1), and one O(3) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to two equivalent K(2), one Li(3), and one Mn(3) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to two equivalent K(2), one Li(3), and one Mn(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to two equivalent K(1), one Li(1), one Mn(2), and one Mn(3) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to two equivalent K(1), one Li(1), and one Li(2) atom.