data_Li9Mn7O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.76
_cell_length_c   10.7
_cell_angle_alpha   90.13
_cell_angle_beta   96.51
_cell_angle_gamma   106.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li9Mn7O16
_chemical_formula_sum   'Li9 Mn7 O16'
_cell_volume   298.66
_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  0.82  1.0  0.31  1.0
  Li  Li1  1  0.24  0.3  0.46  1.0
  Li  Li2  1  0.41  0.14  0.31  1.0
  Li  Li3  1  0.19  0.84  0.73  1.0
  Li  Li4  1  0.41  0.61  0.77  1.0
  Li  Li5  1  0.05  0.3  0.9  1.0
  Li  Li6  1  0.82  0.53  0.85  1.0
  Li  Li7  1  0.99  0.84  0.17  1.0
  Li  Li8  1  0.0  0.0  0.0  1.0
  Mn  Mn9  1  0.34  0.26  0.56  1.0
  Mn  Mn10  1  0.18  0.76  0.0  1.0
  Mn  Mn11  1  0.9  0.88  0.06  1.0
  Mn  Mn12  1  0.57  0.57  0.31  1.0
  Mn  Mn13  1  0.7  0.09  0.03  1.0
  Mn  Mn14  1  0.39  0.81  0.31  1.0
  Mn  Mn15  1  0.54  0.05  0.6  1.0
  O  O16  1  0.81  0.32  0.26  1.0
  O  O17  1  0.46  0.11  0.6  1.0
  O  O18  1  0.77  0.77  0.87  1.0
  O  O19  1  0.22  0.12  0.52  1.0
  O  O20  1  0.4  0.91  0.52  1.0
  O  O21  1  0.11  0.61  0.87  1.0
  O  O22  1  0.99  0.85  0.11  1.0
  O  O23  1  0.99  0.06  0.22  1.0
  O  O24  1  0.46  0.37  0.76  1.0
  O  O25  1  0.24  0.07  0.4  1.0
  O  O26  1  0.42  0.81  0.37  1.0
  O  O27  1  0.12  0.53  0.76  1.0
  O  O28  1  0.25  0.29  0.52  1.0
  O  O29  1  0.02  0.02  0.11  1.0
  O  O30  1  0.83  0.23  0.1  1.0
  O  O31  1  0.78  0.03  0.03  1.0

data_Li9Mn7O16
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.09
_cell_length_b   5.76
_cell_length_c   10.7
_cell_angle_alpha   90.13
_cell_angle_beta   96.51
_cell_angle_gamma   106.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li9Mn7O16
_chemical_formula_sum   'Li9 Mn7 O16'
_cell_volume   298.66
_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  0.0  0.0  1.0
  Li  Li1  1  0.05  0.3  0.9  1.0
  Li  Li2  1  0.19  0.84  0.73  1.0
  Li  Li3  1  0.24  0.3  0.46  1.0
  Li  Li4  1  0.41  0.14  0.31  1.0
  Li  Li5  1  0.41  0.61  0.77  1.0
  Li  Li6  1  0.82  0.53  0.85  1.0
  Li  Li7  1  0.82  1.0  0.31  1.0
  Li  Li8  1  0.99  0.84  0.17  1.0
  Mn  Mn9  1  0.18  0.76  -0.0  1.0
  Mn  Mn10  1  0.34  0.26  0.56  1.0
  Mn  Mn11  1  0.39  0.81  0.31  1.0
  Mn  Mn12  1  0.54  0.05  0.6  1.0
  Mn  Mn13  1  0.57  0.57  0.31  1.0
  Mn  Mn14  1  0.7  0.09  0.03  1.0
  Mn  Mn15  1  0.9  0.88  0.06  1.0
  O  O16  1  0.02  0.02  0.11  1.0
  O  O17  1  0.11  0.61  0.87  1.0
  O  O18  1  0.12  0.53  0.76  1.0
  O  O19  1  0.22  0.12  0.52  1.0
  O  O20  1  0.24  0.07  0.4  1.0
  O  O21  1  0.25  0.29  0.52  1.0
  O  O22  1  0.4  0.91  0.52  1.0
  O  O23  1  0.42  0.81  0.37  1.0
  O  O24  1  0.46  0.11  0.6  1.0
  O  O25  1  0.46  0.37  0.76  1.0
  O  O26  1  0.77  0.77  0.87  1.0
  O  O27  1  0.78  0.03  0.03  1.0
  O  O28  1  0.81  0.32  0.26  1.0
  O  O29  1  0.83  0.23  0.1  1.0
  O  O30  1  0.99  0.85  0.11  1.0
  O  O31  1  0.99  0.06  0.22  1.0

Li Li Li Li Li Li Li Li Li Mn Mn Mn Mn Mn Mn Mn O O O O O O O O O O O O O O O O
Li Li Li Li Li Li Li Li Li Mn Mn Mn Mn Mn Mn Mn O O O O O O O O O O O O O O O O 0 23 o + o 0 16 o + o 1 28 o o o 1 25 o o o 2 25 o o o 2 16 o o o 3 21 o o o 3 27 o o o 3 4 o o o 4 27 o o o 4 24 o o o 5 21 o o o 5 6 - o o 5 8 o o + 5 27 o o o 6 18 o o o 6 21 + o o 7 22 o o o 7 23 o + o 8 11 - - o 8 31 - o o 8 29 o o o 8 10 o - o 9 28 o o o 9 19 o o o 10 21 o o - 10 22 - o o 10 11 - o o 11 22 o o o 11 29 + + o 12 26 o o o 12 14 o o o 12 16 o o o 13 31 o o o 13 30 o o o 14 26 o o o 15 17 o o o 15 20 o - o 16 30 o o o 16 23 o o o 19 28 o o o 19 25 o o o 21 27 o o o 22 29 + + o 23 29 + o o 
Li9Mn7O16 crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one Mn(4), one O(1), and one O(8) atom. The Li(1)-Mn(4) bond length is 2.43 Å. The Li(1)-O(1) bond length is 1.99 Å. The Li(1)-O(8) bond length is 1.36 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one Mn(4), one O(10), and one O(13) atom. The Li(2)-Mn(4) bond length is 2.60 Å. The Li(2)-O(10) bond length is 1.39 Å. The Li(2)-O(13) bond length is 0.64 Å. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one Mn(4), one O(1), and one O(10) atom. The Li(3)-Mn(4) bond length is 2.36 Å. The Li(3)-O(1) bond length is 2.16 Å. The Li(3)-O(10) bond length is 1.36 Å. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(12), one O(2), and one O(6) atom. The Li(4)-O(12) bond length is 1.78 Å. The Li(4)-O(2) bond length is 2.31 Å. The Li(4)-O(6) bond length is 2.00 Å. In the fifth Li site, Li(5) is bonded in a 2-coordinate geometry to one O(12), one O(3), one O(6), and one O(9) atom. The Li(5)-O(12) bond length is 1.41 Å. The Li(5)-O(3) bond length is 1.96 Å. The Li(5)-O(6) bond length is 1.94 Å. The Li(5)-O(9) bond length is 1.44 Å. In the sixth Li site, Li(6) is bonded in a 2-coordinate geometry to one O(12) and one O(6) atom. The Li(6)-O(12) bond length is 2.00 Å. The Li(6)-O(6) bond length is 1.78 Å. In the seventh Li site, Li(7) is bonded in a 2-coordinate geometry to one O(3) and one O(6) atom. The Li(7)-O(3) bond length is 1.44 Å. The Li(7)-O(6) bond length is 1.41 Å. In the eighth Li site, Li(8) is bonded in a distorted single-bond geometry to one Mn(4), one O(7), and one O(8) atom. The Li(8)-Mn(4) bond length is 2.87 Å. The Li(8)-O(7) bond length is 0.64 Å. The Li(8)-O(8) bond length is 1.39 Å. In the ninth Li site, Li(9) is bonded in a 3-coordinate geometry to one Mn(3), one O(14), one O(16), and one O(3) atom. The Li(9)-Mn(3) bond length is 1.05 Å. The Li(9)-O(14) bond length is 1.14 Å. The Li(9)-O(16) bond length is 1.23 Å. The Li(9)-O(3) bond length is 1.97 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one O(13), one O(2), and one O(4) atom. The Mn(1)-O(13) bond length is 0.67 Å. The Mn(1)-O(2) bond length is 1.23 Å. The Mn(1)-O(4) bond length is 0.93 Å. In the second Mn site, Mn(2) is bonded in a 2-coordinate geometry to one O(6) and one O(7) atom. The Mn(2)-O(6) bond length is 1.61 Å. The Mn(2)-O(7) bond length is 1.79 Å. In the third Mn site, Mn(3) is bonded in a 4-coordinate geometry to one Li(9), one O(14), one O(16), and one O(7) atom. The Mn(3)-O(14) bond length is 0.93 Å. The Mn(3)-O(16) bond length is 1.23 Å. The Mn(3)-O(7) bond length is 0.67 Å. In the fourth Mn site, Mn(4) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(8), one Mn(6), one O(1), and one O(11) atom. The Mn(4)-Mn(6) bond length is 1.86 Å. The Mn(4)-O(1) bond length is 2.23 Å. The Mn(4)-O(11) bond length is 1.91 Å. In the fifth Mn site, Mn(5) is bonded in a distorted water-like geometry to one O(15) and one O(16) atom. The Mn(5)-O(15) bond length is 1.13 Å. The Mn(5)-O(16) bond length is 0.64 Å. In the sixth Mn site, Mn(6) is bonded in a single-bond geometry to one Mn(4) and one O(11) atom. The Mn(6)-O(11) bond length is 0.59 Å. In the seventh Mn site, Mn(7) is bonded in a distorted water-like geometry to one O(2) and one O(5) atom. The Mn(7)-O(2) bond length is 0.64 Å. The Mn(7)-O(5) bond length is 1.13 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one Mn(4) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(4), one Mn(1), and one Mn(7) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(5), one Li(7), and one Li(9) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Mn(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Mn(7) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(4), one Li(5), one Li(6), one Li(7), one Mn(2), and one O(12) atom. The O(6)-O(12) bond length is 1.27 Å. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(8), one Mn(2), and one Mn(3) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Li(1) and one Li(8) atom. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one Li(5) atom. In the tenth O site, O(10) is bonded in a distorted water-like geometry to one Li(2) and one Li(3) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Mn(4) and one Mn(6) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Li(4), one Li(5), one Li(6), and one O(6) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one Mn(1) atom. In the fourteenth O site, O(14) is bonded in a 1-coordinate geometry to one Li(9) and one Mn(3) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Mn(5) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(9), one Mn(3), and one Mn(5) atom.