data_LiMn16O32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.91
_cell_length_b   5.88
_cell_length_c   9.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn16O32
_chemical_formula_sum   'Li1 Mn16 O32'
_cell_volume   580.11
_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
  Li  Li0  1  0.05  0.0  0.2  1.0
  Mn  Mn1  1  0.24  0.47  0.47  1.0
  Mn  Mn2  1  0.24  0.41  0.47  1.0
  Mn  Mn3  1  0.42  0.47  0.28  1.0
  Mn  Mn4  1  0.42  0.41  0.28  1.0
  Mn  Mn5  1  0.46  0.4  0.62  1.0
  Mn  Mn6  1  0.46  0.48  0.62  1.0
  Mn  Mn7  1  0.62  0.41  0.46  1.0
  Mn  Mn8  1  0.62  0.47  0.46  1.0
  Mn  Mn9  1  0.27  0.94  0.43  1.0
  Mn  Mn10  1  0.27  0.0  0.44  1.0
  Mn  Mn11  1  0.5  0.94  0.31  1.0
  Mn  Mn12  1  0.49  0.0  0.32  1.0
  Mn  Mn13  1  0.38  0.94  0.62  1.0
  Mn  Mn14  1  0.38  0.0  0.62  1.0
  Mn  Mn15  1  0.61  0.94  0.48  1.0
  Mn  Mn16  1  0.62  0.0  0.45  1.0
  O  O17  1  0.4  0.94  0.59  1.0
  O  O18  1  0.4  0.0  0.58  1.0
  O  O19  1  0.32  0.94  0.4  1.0
  O  O20  1  0.32  0.0  0.4  1.0
  O  O21  1  0.55  0.94  0.5  1.0
  O  O22  1  0.56  0.0  0.5  1.0
  O  O23  1  0.48  0.94  0.36  1.0
  O  O24  1  0.47  0.0  0.37  1.0
  O  O25  1  0.38  0.41  0.62  1.0
  O  O26  1  0.38  0.47  0.62  1.0
  O  O27  1  0.21  0.41  0.39  1.0
  O  O28  1  0.21  0.47  0.39  1.0
  O  O29  1  0.67  0.47  0.54  1.0
  O  O30  1  0.67  0.41  0.54  1.0
  O  O31  1  0.5  0.47  0.29  1.0
  O  O32  1  0.5  0.41  0.29  1.0
  O  O33  1  0.99  0.47  0.37  1.0
  O  O34  1  0.99  0.41  0.37  1.0
  O  O35  1  0.55  0.42  0.03  1.0
  O  O36  1  0.55  0.46  0.03  1.0
  O  O37  1  0.89  0.41  0.54  1.0
  O  O38  1  0.89  0.47  0.54  1.0
  O  O39  1  0.33  0.47  0.9  1.0
  O  O40  1  0.33  0.41  0.9  1.0
  O  O41  1  0.94  0.94  0.39  1.0
  O  O42  1  0.88  0.0  0.41  1.0
  O  O43  1  0.46  0.94  0.99  1.0
  O  O44  1  0.46  0.0  0.98  1.0
  O  O45  1  0.9  0.94  0.51  1.0
  O  O46  1  0.92  0.0  0.5  1.0
  O  O47  1  0.45  0.94  0.9  1.0
  O  O48  1  0.48  0.0  0.94  1.0

data_LiMn16O32
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.88
_cell_length_b   9.91
_cell_length_c   9.96
_cell_angle_alpha   90.22
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn16O32
_chemical_formula_sum   'Li1 Mn16 O32'
_cell_volume   580.11
_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
  Li  Li0  1  0.0  0.95  0.8  1.0
  Mn  Mn1  1  0.0  0.38  0.55  1.0
  Mn  Mn2  1  0.0  0.51  0.68  1.0
  Mn  Mn3  1  0.0  0.62  0.38  1.0
  Mn  Mn4  1  0.0  0.73  0.56  1.0
  Mn  Mn5  1  0.06  0.39  0.52  1.0
  Mn  Mn6  1  0.06  0.5  0.69  1.0
  Mn  Mn7  1  0.06  0.62  0.38  1.0
  Mn  Mn8  1  0.06  0.73  0.57  1.0
  Mn  Mn9  1  0.52  0.54  0.38  1.0
  Mn  Mn10  1  0.53  0.76  0.53  1.0
  Mn  Mn11  1  0.53  0.58  0.72  1.0
  Mn  Mn12  1  0.53  0.38  0.54  1.0
  Mn  Mn13  1  0.59  0.38  0.54  1.0
  Mn  Mn14  1  0.59  0.58  0.72  1.0
  Mn  Mn15  1  0.59  0.76  0.53  1.0
  Mn  Mn16  1  0.6  0.54  0.38  1.0
  O  O17  1  0.0  0.08  0.5  1.0
  O  O18  1  0.0  0.12  0.59  1.0
  O  O19  1  0.0  0.44  0.5  1.0
  O  O20  1  0.0  0.52  0.06  1.0
  O  O21  1  0.0  0.53  0.63  1.0
  O  O22  1  0.0  0.54  0.02  1.0
  O  O23  1  0.0  0.6  0.42  1.0
  O  O24  1  0.0  0.68  0.6  1.0
  O  O25  1  0.06  0.06  0.61  1.0
  O  O26  1  0.06  0.1  0.49  1.0
  O  O27  1  0.06  0.45  0.5  1.0
  O  O28  1  0.06  0.52  0.64  1.0
  O  O29  1  0.06  0.54  0.01  1.0
  O  O30  1  0.06  0.55  0.1  1.0
  O  O31  1  0.06  0.6  0.41  1.0
  O  O32  1  0.06  0.68  0.6  1.0
  O  O33  1  0.53  0.79  0.61  1.0
  O  O34  1  0.53  0.33  0.46  1.0
  O  O35  1  0.53  0.5  0.71  1.0
  O  O36  1  0.53  0.67  0.1  1.0
  O  O37  1  0.53  0.11  0.46  1.0
  O  O38  1  0.53  0.01  0.63  1.0
  O  O39  1  0.53  0.62  0.38  1.0
  O  O40  1  0.54  0.45  0.97  1.0
  O  O41  1  0.58  0.45  0.97  1.0
  O  O42  1  0.59  0.62  0.38  1.0
  O  O43  1  0.59  0.01  0.63  1.0
  O  O44  1  0.59  0.11  0.46  1.0
  O  O45  1  0.59  0.67  0.1  1.0
  O  O46  1  0.59  0.5  0.71  1.0
  O  O47  1  0.59  0.33  0.46  1.0
  O  O48  1  0.59  0.79  0.61  1.0

Li Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
Li Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 41 - - o 0 42 - o o 1 2 o o o 3 4 o o o 5 6 o o o 7 8 o o o 9 10 o + o 11 12 o + o 13 17 o o o 13 14 o + o 14 18 o o o 15 16 o + o 17 18 o + o 19 20 o + o 21 22 o + o 23 24 o + o 25 26 o o o 27 28 o o o 29 30 o o o 31 32 o o o 33 34 o o o 35 36 o o o 37 38 o o o 39 40 o o o 41 42 o + o 43 44 o + o 44 48 o o o 45 46 o + o 47 48 o + o 
LiMn2O6(MnO)14(O2)6 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four water dimer molecules, one LiMn2O6 cluster, seven MnO clusters, and one O2 cluster. In the LiMn2O6 cluster, Li(1) is bonded in a single-bond geometry to one O(25) atom. The Li(1)-O(25) bond length is 2.26 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(15) is bonded in a 3-coordinate geometry to one Mn(16), one O(5), and one O(6) atom. The Mn(15)-Mn(16) bond length is 0.45 Å. The Mn(15)-O(5) bond length is 0.61 Å. The Mn(15)-O(6) bond length is 0.65 Å. In the second Mn site, Mn(16) is bonded in a distorted single-bond geometry to one Mn(15), one O(26), and one O(6) atom. The Mn(16)-O(26) bond length is 2.69 Å. The Mn(16)-O(6) bond length is 0.73 Å. There are six inequivalent O sites. In the first O site, O(25) is bonded in a bent 120 degrees geometry to one Li(1) and one O(26) atom. The O(25)-O(26) bond length is 0.64 Å. In the second O site, O(26) is bonded in a 4-coordinate geometry to one Mn(16), one O(25), one O(29), and one O(30) atom. The O(26)-O(29) bond length is 1.10 Å. The O(26)-O(30) bond length is 1.01 Å. In the third O site, O(29) is bonded in a distorted single-bond geometry to one O(26) and one O(30) atom. The O(29)-O(30) bond length is 0.38 Å. In the fourth O site, O(30) is bonded in a distorted L-shaped geometry to one O(26) and one O(29) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Mn(15) and one O(6) atom. The O(5)-O(6) bond length is 0.36 Å. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Mn(15), one Mn(16), and one O(5) atom. In each MnO cluster, there are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to one Mn(2) and one O(12) atom. The Mn(1)-Mn(2) bond length is 0.40 Å. The Mn(1)-O(12) bond length is 0.77 Å. In the second Mn site, Mn(2) is bonded in a 1-coordinate geometry to one Mn(1) and one O(11) atom. The Mn(2)-O(11) bond length is 0.77 Å. There are two inequivalent O sites. In the first O site, O(11) is bonded in a distorted L-shaped geometry to one Mn(2) and one O(12) atom. The O(11)-O(12) bond length is 0.36 Å. In the second O site, O(12) is bonded in a distorted L-shaped geometry to one Mn(1) and one O(11) atom. In the O2 cluster, there are four inequivalent O sites. In the first O site, O(32) is bonded in a distorted single-bond geometry to one O(28) and one O(31) atom. The O(32)-O(28) bond length is 0.42 Å. The O(32)-O(31) bond length is 0.61 Å. In the second O site, O(27) is bonded in a single-bond geometry to one O(28) atom. The O(27)-O(28) bond length is 0.39 Å. In the third O site, O(28) is bonded in a distorted water-like geometry to one O(27) and one O(32) atom. In the fourth O site, O(31) is bonded in a distorted single-bond geometry to one O(32) atom.