data_LiMn5P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   8.81
_cell_length_c   9.77
_cell_angle_alpha   93.93
_cell_angle_beta   92.68
_cell_angle_gamma   90.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn5P3O13
_chemical_formula_sum   'Li2 Mn10 P6 O26'
_cell_volume   556.32
_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
  Li  Li0  1  0.2  0.21  0.35  1.0
  Li  Li1  1  0.82  0.93  0.38  1.0
  Mn  Mn2  1  0.13  0.7  0.56  1.0
  Mn  Mn3  1  0.15  0.84  0.89  1.0
  Mn  Mn4  1  0.46  0.57  0.5  1.0
  Mn  Mn5  1  0.62  0.88  0.03  1.0
  Mn  Mn6  1  0.89  0.66  0.53  1.0
  Mn  Mn7  1  0.13  0.48  0.2  1.0
  Mn  Mn8  1  0.39  0.26  0.7  1.0
  Mn  Mn9  1  0.56  0.57  0.23  1.0
  Mn  Mn10  1  0.87  0.3  0.84  1.0
  Mn  Mn11  1  0.88  0.44  0.17  1.0
  P  P12  1  0.23  0.73  0.3  1.0
  P  P13  1  0.35  0.62  0.68  1.0
  P  P14  1  0.62  0.43  0.93  1.0
  P  P15  1  0.39  0.71  0.81  1.0
  P  P16  1  0.66  0.52  0.05  1.0
  P  P17  1  0.78  0.41  0.43  1.0
  O  O18  1  0.93  0.87  0.33  1.0
  O  O19  1  0.12  0.49  0.4  1.0
  O  O20  1  0.33  0.73  0.45  1.0
  O  O21  1  0.25  0.48  0.1  1.0
  O  O22  1  0.2  0.75  0.47  1.0
  O  O23  1  0.3  0.05  0.17  1.0
  O  O24  1  0.29  0.48  0.91  1.0
  O  O25  1  0.43  0.13  0.81  1.0
  O  O26  1  0.53  0.89  0.08  1.0
  O  O27  1  0.56  0.91  0.25  1.0
  O  O28  1  0.51  0.85  0.46  1.0
  O  O29  1  0.53  0.59  0.52  1.0
  O  O30  1  0.11  0.34  0.16  1.0
  O  O31  1  0.9  0.8  0.57  1.0
  O  O32  1  0.48  0.55  0.21  1.0
  O  O33  1  0.5  0.29  0.28  1.0
  O  O34  1  0.45  0.23  0.48  1.0
  O  O35  1  0.49  0.25  0.65  1.0
  O  O36  1  0.58  0.01  0.92  1.0
  O  O37  1  0.73  0.66  0.82  1.0
  O  O38  1  0.71  0.09  0.56  1.0
  O  O39  1  0.81  0.39  0.26  1.0
  O  O40  1  0.77  0.66  0.63  1.0
  O  O41  1  0.68  0.4  0.28  1.0
  O  O42  1  0.89  0.65  0.33  1.0
  O  O43  1  0.08  0.27  0.4  1.0

data_LiMn5P3O13
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.49
_cell_length_b   8.81
_cell_length_c   9.77
_cell_angle_alpha   93.93
_cell_angle_beta   92.68
_cell_angle_gamma   90.13
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiMn5P3O13
_chemical_formula_sum   'Li2 Mn10 P6 O26'
_cell_volume   556.32
_cell_formula_units_Z   2
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
  Li  Li0  2  0.19  0.14  0.99  1.0
  Mn  Mn1  2  0.12  0.41  0.83  1.0
  Mn  Mn2  2  0.12  0.63  0.19  1.0
  Mn  Mn3  2  0.14  0.77  0.53  1.0
  Mn  Mn4  2  0.38  0.19  0.33  1.0
  Mn  Mn5  2  0.45  0.5  0.14  1.0
  P  P6  2  0.23  0.66  0.93  1.0
  P  P7  2  0.34  0.55  0.31  1.0
  P  P8  2  0.39  0.64  0.44  1.0
  O  O9  2  0.08  0.2  0.04  1.0
  O  O10  2  0.1  0.27  0.8  1.0
  O  O11  2  0.11  0.42  0.03  1.0
  O  O12  2  0.19  0.68  0.11  1.0
  O  O13  2  0.24  0.41  0.74  1.0
  O  O14  2  0.28  0.41  0.54  1.0
  O  O15  2  0.29  0.98  0.81  1.0
  O  O16  2  0.32  0.67  0.09  1.0
  O  O17  2  0.42  0.06  0.44  1.0
  O  O18  2  0.44  0.16  0.11  1.0
  O  O19  2  0.48  0.48  0.84  1.0
  O  O20  2  0.48  0.18  0.28  1.0
  O  O21  2  0.5  0.22  0.91  1.0

Li Li Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn P P P P P P 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 Li Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn P P P P P P 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 43 o o o 0 19 o o o 0 23 o o o 0 34 o o o 1 18 o o o 1 27 o o o 1 38 o + o 1 42 o o o 2 22 o o o 2 19 o o o 3 15 o o o 4 29 o o o 4 19 o o o 5 26 o o o 5 36 o + - 6 40 o o o 6 31 o o o 6 19 + o o 6 42 o o o 7 30 o o o 7 21 o o o 7 19 o o o 7 42 - o o 8 35 o o o 8 25 o o o 9 32 o o o 9 42 o o o 10 14 o o o 11 39 o o o 11 42 o o o 12 22 o o o 12 20 o o o 12 19 o o o 12 42 - o o 13 15 o o o 14 16 o o + 14 24 o o o 15 37 o o o 17 41 o o o 17 39 o o o 17 19 + o o 17 42 o o o 18 42 o o o 19 30 o o o 19 39 - o o 19 43 o o o 19 42 - o o 19 22 o o o 19 20 o o o 20 22 o o o 20 28 o o o 21 24 o o - 22 42 - o o 23 26 o - o 23 27 o - o 23 33 o o o 25 36 o o o 25 35 o o o 26 27 o o o 26 36 o + - 28 38 o + o 31 42 o o o 33 41 o o o 34 35 o o o 34 38 o o o 35 38 o o o 37 40 o o o 39 41 o o o 39 42 o o o 41 42 o o o 
LiMn3P3O8MnO2MnO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two manganese;dihydrate molecules, two LiMn3P3O8 clusters, and two MnO3 clusters. In each LiMn3P3O8 cluster, Li(1) is bonded in a distorted single-bond geometry to one O(1), one O(10), one O(11), and one O(6) atom. The Li(1)-O(1) bond length is 1.01 Å. The Li(1)-O(10) bond length is 2.01 Å. The Li(1)-O(11) bond length is 2.31 Å. The Li(1)-O(6) bond length is 2.30 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted single-bond geometry to one P(2) and one O(5) atom. The Mn(1)-P(2) bond length is 1.96 Å. The Mn(1)-O(5) bond length is 1.10 Å. In the second Mn site, Mn(2) is bonded in a single-bond geometry to one P(3) atom. The Mn(2)-P(3) bond length is 2.14 Å. In the third Mn site, Mn(3) is bonded in a single-bond geometry to one P(2), one O(12), and one O(3) atom. The Mn(3)-P(2) bond length is 1.90 Å. The Mn(3)-O(12) bond length is 0.53 Å. The Mn(3)-O(3) bond length is 1.77 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 2-coordinate geometry to one O(3) and one O(5) atom. The P(1)-O(3) bond length is 1.62 Å. The P(1)-O(5) bond length is 1.72 Å. In the second P site, P(2) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(3), one P(3), and one O(12) atom. The P(2)-P(3) bond length is 1.47 Å. The P(2)-O(12) bond length is 1.96 Å. In the third P site, P(3) is bonded in a 3-coordinate geometry to one Mn(2), one P(2), and one O(7) atom. The P(3)-O(7) bond length is 2.21 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Li(1) atom. In the second O site, O(3) is bonded in a 3-coordinate geometry to one Mn(3), one P(1), one O(11), and one O(5) atom. The O(3)-O(11) bond length is 1.56 Å. The O(3)-O(5) bond length is 0.86 Å. In the third O site, O(5) is bonded in a distorted single-bond geometry to one Mn(1), one P(1), and one O(3) atom. In the fourth O site, O(6) is bonded in a single-bond geometry to one Li(1) atom. In the fifth O site, O(7) is bonded in a distorted single-bond geometry to one P(3) atom. In the sixth O site, O(10) is bonded in a distorted single-bond geometry to one Li(1) atom. In the seventh O site, O(11) is bonded in a bent 150 degrees geometry to one Li(1) and one O(3) atom. In the eighth O site, O(12) is bonded in a single-bond geometry to one Mn(3) and one P(2) atom. In each MnO3 cluster, Mn(5) is bonded in a 3-coordinate geometry to one O(13), one O(2), and one O(4) atom. The Mn(5)-O(13) bond length is 1.25 Å. The Mn(5)-O(2) bond length is 1.95 Å. The Mn(5)-O(4) bond length is 1.24 Å. There are three inequivalent O sites. In the first O site, O(2) is bonded in a 1-coordinate geometry to one Mn(5) atom. In the second O site, O(4) is bonded in a single-bond geometry to one Mn(5) atom. In the third O site, O(13) is bonded in a distorted single-bond geometry to one Mn(5) atom.