data_Li2Mn5(FeO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   9.01
_cell_length_c   9.91
_cell_angle_alpha   90.0
_cell_angle_beta   102.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn5(FeO6)2
_chemical_formula_sum   'Li4 Mn10 Fe4 O24'
_cell_volume   450.0
_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  0.99  0.27  0.54  1.0
  Li  Li1  1  0.25  0.16  0.73  1.0
  Li  Li2  1  0.96  0.77  0.12  1.0
  Li  Li3  1  0.71  0.66  0.94  1.0
  Mn  Mn4  1  0.92  0.41  0.01  1.0
  Mn  Mn5  1  0.16  0.28  0.81  1.0
  Mn  Mn6  1  0.58  0.61  0.51  1.0
  Mn  Mn7  1  0.63  0.29  0.65  1.0
  Mn  Mn8  1  0.9  0.75  0.17  1.0
  Mn  Mn9  1  0.79  0.77  0.86  1.0
  Mn  Mn10  1  0.03  0.9  0.65  1.0
  Mn  Mn11  1  0.38  0.1  0.16  1.0
  Mn  Mn12  1  0.05  0.25  0.49  1.0
  Mn  Mn13  1  0.33  0.79  0.01  1.0
  Fe  Fe14  1  0.85  0.62  0.96  1.0
  Fe  Fe15  1  0.03  0.82  0.51  1.0
  Fe  Fe16  1  0.93  0.31  0.16  1.0
  Fe  Fe17  1  0.1  0.12  0.7  1.0
  O  O18  1  0.74  0.97  0.68  1.0
  O  O19  1  0.4  0.38  1.0  1.0
  O  O20  1  0.35  0.73  0.53  1.0
  O  O21  1  0.4  0.87  0.95  1.0
  O  O22  1  0.09  0.4  0.69  1.0
  O  O23  1  0.72  0.02  0.92  1.0
  O  O24  1  0.63  0.21  0.87  1.0
  O  O25  1  0.95  0.89  0.65  1.0
  O  O26  1  0.24  0.39  0.08  1.0
  O  O27  1  0.16  0.79  0.11  1.0
  O  O28  1  0.15  0.35  0.43  1.0
  O  O29  1  0.55  0.87  0.66  1.0
  O  O30  1  0.88  0.17  0.89  1.0
  O  O31  1  0.22  0.47  0.98  1.0
  O  O32  1  0.55  0.37  0.71  1.0
  O  O33  1  0.24  0.52  0.74  1.0
  O  O34  1  0.6  0.22  0.13  1.0
  O  O35  1  0.86  0.9  0.97  1.0
  O  O36  1  0.72  0.89  0.59  1.0
  O  O37  1  0.8  0.29  0.56  1.0
  O  O38  1  0.01  0.38  0.02  1.0
  O  O39  1  0.33  0.7  0.79  1.0
  O  O40  1  0.07  0.66  0.78  1.0
  O  O41  1  0.81  0.84  0.24  1.0

data_Li2Mn5(FeO6)2
_symmetry_space_group_name_H-M   P2_1
_cell_length_a   5.17
_cell_length_b   9.01
_cell_length_c   9.91
_cell_angle_alpha   90.0
_cell_angle_beta   102.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   4
_chemical_formula_structural   Li2Mn5(FeO6)2
_chemical_formula_sum   'Li4 Mn10 Fe4 O24'
_cell_volume   450.0
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, y+1/2, -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  0.23  0.66  0.61  1.0
  Li  Li1  2  0.49  0.77  0.79  1.0
  Mn  Mn2  2  0.1  0.61  0.17  1.0
  Mn  Mn3  2  0.15  0.29  0.32  1.0
  Mn  Mn4  2  0.31  0.78  0.53  1.0
  Mn  Mn5  2  0.43  0.75  0.84  1.0
  Mn  Mn6  2  0.45  0.41  0.68  1.0
  Fe  Fe7  2  0.37  0.62  0.63  1.0
  Fe  Fe8  2  0.45  0.32  0.83  1.0
  O  O9  2  0.07  0.37  0.38  1.0
  O  O10  2  0.07  0.88  0.33  1.0
  O  O11  2  0.12  0.23  0.8  1.0
  O  O12  2  0.15  0.21  0.54  1.0
  O  O13  2  0.24  0.02  0.59  1.0
  O  O14  2  0.24  0.89  0.26  1.0
  O  O15  2  0.26  0.97  0.35  1.0
  O  O16  2  0.32  0.29  0.23  1.0
  O  O17  2  0.33  0.85  0.9  1.0
  O  O18  2  0.39  0.9  0.64  1.0
  O  O19  2  0.41  0.17  0.55  1.0
  O  O20  2  0.47  0.89  0.32  1.0

Li Li Li Li Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Fe Fe Fe Fe 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 Li Li Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Fe Fe Fe Fe 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 12 + o o 0 37 o o o 1 17 o o o 1 5 o o o 2 8 o o o 2 27 + o o 3 14 o o o 3 9 o o o 4 38 + o o 4 16 o o o 5 22 o o o 6 20 o o o 7 32 o o o 8 41 o o o 9 14 o o o 9 35 o o o 10 25 - o o 10 15 o o o 11 34 o o o 12 28 o o o 13 21 o o - 15 25 - o o 15 20 o o o 16 34 o o o 16 38 + o o 18 36 o o o 18 29 o o o 18 25 o o o 19 26 o o + 19 31 o o o 20 29 o o o 22 33 o o o 23 35 o - o 23 30 o o o 24 30 o o o 25 36 o o o 26 38 o o o 26 31 o o - 29 36 o o o 39 40 o o o 
Li2Mn5(FeO6)2 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Mn(9), one O(20), and one O(5) atom. The Li(1)-Mn(9) bond length is 0.68 Å. The Li(1)-O(20) bond length is 1.05 Å. The Li(1)-O(5) bond length is 1.87 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one Mn(2), one Fe(4), and one O(7) atom. The Li(2)-Mn(2) bond length is 1.39 Å. The Li(2)-Fe(4) bond length is 0.85 Å. The Li(2)-O(7) bond length is 2.19 Å. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one Mn(5), one O(10), and one O(18) atom. The Li(3)-Mn(5) bond length is 0.67 Å. The Li(3)-O(10) bond length is 1.06 Å. The Li(3)-O(18) bond length is 1.87 Å. In the fourth Li site, Li(4) is bonded in a 1-coordinate geometry to one Mn(6), one Fe(1), and one O(22) atom. The Li(4)-Mn(6) bond length is 1.39 Å. The Li(4)-Fe(1) bond length is 0.82 Å. The Li(4)-O(22) bond length is 2.19 Å. There are ten inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a single-bond geometry to one Fe(3), one O(14), one O(2), and one O(21) atom. The Mn(1)-Fe(3) bond length is 1.67 Å. The Mn(1)-O(14) bond length is 1.70 Å. The Mn(1)-O(2) bond length is 2.68 Å. The Mn(1)-O(21) bond length is 0.48 Å. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one Li(2), one O(13), one O(14), one O(2), and one O(5) atom. The Mn(2)-O(13) bond length is 2.05 Å. The Mn(2)-O(14) bond length is 2.43 Å. The Mn(2)-O(2) bond length is 2.23 Å. The Mn(2)-O(5) bond length is 1.57 Å. In the third Mn site, Mn(3) is bonded in a single-bond geometry to one O(19) and one O(3) atom. The Mn(3)-O(19) bond length is 2.69 Å. The Mn(3)-O(3) bond length is 1.63 Å. In the fourth Mn site, Mn(4) is bonded in a distorted bent 150 degrees geometry to one O(15) and one O(20) atom. The Mn(4)-O(15) bond length is 1.06 Å. The Mn(4)-O(20) bond length is 1.40 Å. In the fifth Mn site, Mn(5) is bonded in a bent 120 degrees geometry to one Li(3) and one O(24) atom. The Mn(5)-O(24) bond length is 1.21 Å. In the sixth Mn site, Mn(6) is bonded in a 4-coordinate geometry to one Li(4), one O(12), one O(18), one O(22), and one O(23) atom. The Mn(6)-O(12) bond length is 2.23 Å. The Mn(6)-O(18) bond length is 1.57 Å. The Mn(6)-O(22) bond length is 2.42 Å. The Mn(6)-O(23) bond length is 2.05 Å. In the seventh Mn site, Mn(7) is bonded in a single-bond geometry to one Fe(2), one O(12), one O(22), and one O(8) atom. The Mn(7)-Fe(2) bond length is 1.64 Å. The Mn(7)-O(12) bond length is 2.68 Å. The Mn(7)-O(22) bond length is 2.57 Å. The Mn(7)-O(8) bond length is 0.45 Å. In the eighth Mn site, Mn(8) is bonded in a single-bond geometry to one O(17) and one O(9) atom. The Mn(8)-O(17) bond length is 1.63 Å. The Mn(8)-O(9) bond length is 2.75 Å. In the ninth Mn site, Mn(9) is bonded in a bent 120 degrees geometry to one Li(1) and one O(11) atom. The Mn(9)-O(11) bond length is 1.25 Å. In the tenth Mn site, Mn(10) is bonded in a 2-coordinate geometry to one O(10), one O(14), one O(22), and one O(4) atom. The Mn(10)-O(10) bond length is 1.40 Å. The Mn(10)-O(14) bond length is 2.94 Å. The Mn(10)-O(22) bond length is 2.28 Å. The Mn(10)-O(4) bond length is 1.10 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Li(4), one O(14), and one O(23) atom. The Fe(1)-O(14) bond length is 2.32 Å. The Fe(1)-O(23) bond length is 2.39 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one Mn(7), one O(19), one O(24), one O(3), and one O(8) atom. The Fe(2)-O(19) bond length is 2.05 Å. The Fe(2)-O(24) bond length is 2.67 Å. The Fe(2)-O(3) bond length is 1.84 Å. The Fe(2)-O(8) bond length is 1.67 Å. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one Mn(1), one O(11), one O(17), one O(21), and one O(9) atom. The Fe(3)-O(11) bond length is 2.67 Å. The Fe(3)-O(17) bond length is 1.84 Å. The Fe(3)-O(21) bond length is 1.67 Å. The Fe(3)-O(9) bond length is 2.07 Å. In the fourth Fe site, Fe(4) is bonded in a single-bond geometry to one Li(2), one O(1), and one O(13) atom. The Fe(4)-O(1) bond length is 2.28 Å. The Fe(4)-O(13) bond length is 2.40 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Fe(4), one O(12), one O(19), and one O(8) atom. The O(1)-O(12) bond length is 1.27 Å. The O(1)-O(19) bond length is 1.17 Å. The O(1)-O(8) bond length is 1.42 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(2), one O(14), and one O(9) atom. The O(2)-O(14) bond length is 1.23 Å. The O(2)-O(9) bond length is 1.28 Å. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mn(3), one Fe(2), and one O(12) atom. The O(3)-O(12) bond length is 2.00 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one Mn(10) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(1), one Mn(2), and one O(16) atom. The O(5)-O(16) bond length is 1.31 Å. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one O(13), one O(18), and one O(7) atom. The O(6)-O(13) bond length is 1.66 Å. The O(6)-O(18) bond length is 1.36 Å. The O(6)-O(7) bond length is 1.79 Å. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(2), one O(13), and one O(6) atom. The O(7)-O(13) bond length is 1.35 Å. In the eighth O site, O(8) is bonded in a single-bond geometry to one Mn(7), one Fe(2), one O(1), and one O(19) atom. The O(8)-O(19) bond length is 1.20 Å. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Mn(8), one Fe(3), one O(14), one O(2), and one O(21) atom. The O(9)-O(14) bond length is 1.13 Å. The O(9)-O(21) bond length is 1.20 Å. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Li(3) and one Mn(10) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Mn(9) and one Fe(3) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Mn(6), one Mn(7), one O(1), one O(19), and one O(3) atom. The O(12)-O(19) bond length is 1.28 Å. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Mn(2), one Fe(4), one O(6), and one O(7) atom. In the fourteenth O site, O(14) is bonded in a 7-coordinate geometry to one Mn(1), one Mn(10), one Mn(2), one Fe(1), one O(2), one O(21), and one O(9) atom. The O(14)-O(21) bond length is 1.42 Å. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Mn(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one O(22), one O(23), and one O(5) atom. The O(16)-O(22) bond length is 1.79 Å. The O(16)-O(23) bond length is 1.66 Å. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Mn(8) and one Fe(3) atom. In the eighteenth O site, O(18) is bonded in a 2-coordinate geometry to one Li(3), one Mn(6), and one O(6) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Mn(3), one Fe(2), one O(1), one O(12), and one O(8) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(4) atom. In the twenty-first O site, O(21) is bonded in a single-bond geometry to one Mn(1), one Fe(3), one O(14), and one O(9) atom. In the twenty-second O site, O(22) is bonded in a 6-coordinate geometry to one Li(4), one Mn(10), one Mn(6), one Mn(7), one O(16), and one O(23) atom. The O(22)-O(23) bond length is 1.35 Å. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Mn(6), one Fe(1), one O(16), and one O(22) atom. In the twenty-fourth O site, O(24) is bonded in a single-bond geometry to one Mn(5) and one Fe(2) atom.