data_Li4Fe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76
_cell_length_b   5.59
_cell_length_c   12.1
_cell_angle_alpha   90.0
_cell_angle_beta   115.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe2O5
_chemical_formula_sum   'Li16 Fe8 O20'
_cell_volume   475.47
_cell_formula_units_Z   4
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  0.38  0.24  0.81  1.0
  Li  Li1  1  0.3  0.07  0.73  1.0
  Li  Li2  1  0.68  0.6  0.83  1.0
  Li  Li3  1  0.11  0.42  0.69  1.0
  Li  Li4  1  0.38  0.39  0.6  1.0
  Li  Li5  1  0.95  0.21  0.74  1.0
  Li  Li6  1  0.69  0.44  0.62  1.0
  Li  Li7  1  0.87  0.32  0.26  1.0
  Li  Li8  1  0.76  0.28  0.7  1.0
  Li  Li9  1  0.94  0.15  0.34  1.0
  Li  Li10  1  0.68  0.38  0.22  1.0
  Li  Li11  1  0.25  0.2  0.35  1.0
  Li  Li12  1  0.52  0.17  0.26  1.0
  Li  Li13  1  0.95  0.99  0.13  1.0
  Li  Li14  1  0.33  0.52  0.22  1.0
  Li  Li15  1  0.25  0.35  0.14  1.0
  Fe  Fe16  1  0.31  0.51  0.78  1.0
  Fe  Fe17  1  0.76  0.72  0.66  1.0
  Fe  Fe18  1  0.65  0.38  0.7  1.0
  Fe  Fe19  1  0.41  0.58  0.73  1.0
  Fe  Fe20  1  0.22  0.01  0.23  1.0
  Fe  Fe21  1  0.98  0.21  0.25  1.0
  Fe  Fe22  1  0.87  0.87  0.3  1.0
  Fe  Fe23  1  0.32  0.08  0.18  1.0
  O  O24  1  0.64  0.36  0.41  1.0
  O  O25  1  0.21  0.8  0.18  1.0
  O  O26  1  0.29  0.18  0.5  1.0
  O  O27  1  0.32  0.11  0.6  1.0
  O  O28  1  0.46  0.98  0.76  1.0
  O  O29  1  0.86  0.59  0.26  1.0
  O  O30  1  0.6  0.19  0.68  1.0
  O  O31  1  0.75  0.91  0.83  1.0
  O  O32  1  0.43  0.57  0.02  1.0
  O  O33  1  0.78  0.39  0.93  1.0
  O  O34  1  0.85  0.2  0.02  1.0
  O  O35  1  0.2  0.03  0.93  1.0
  O  O36  1  0.88  0.69  0.13  1.0
  O  O37  1  0.03  0.41  0.28  1.0
  O  O38  1  0.77  0.0  0.7  1.0
  O  O39  1  0.17  0.61  0.2  1.0
  O  O40  1  0.31  0.48  0.35  1.0
  O  O41  1  0.34  0.41  0.45  1.0
  O  O42  1  0.43  0.8  0.78  1.0
  O  O43  1  0.99  0.23  0.55  1.0

data_Li4Fe2O5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.59
_cell_length_b   7.76
_cell_length_c   11.27
_cell_angle_alpha   103.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Li4Fe2O5
_chemical_formula_sum   'Li16 Fe8 O20'
_cell_volume   475.47
_cell_formula_units_Z   4
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  0.02  0.23  0.78  1.0
  Li  Li1  2  0.06  0.73  0.66  1.0
  Li  Li2  2  0.08  0.38  0.74  1.0
  Li  Li3  2  0.1  0.06  0.13  1.0
  Li  Li4  2  0.12  0.42  0.22  1.0
  Li  Li5  2  0.15  0.77  0.14  1.0
  Li  Li6  2  0.22  0.73  0.74  1.0
  Li  Li7  2  0.3  0.98  0.35  1.0
  Fe  Fe8  2  0.08  0.89  0.23  1.0
  Fe  Fe9  2  0.22  0.31  0.3  1.0
  Fe  Fe10  2  0.29  0.15  0.25  1.0
  Fe  Fe11  2  0.42  0.74  0.18  1.0
  O  O12  2  0.07  0.61  0.93  1.0
  O  O13  2  0.09  0.99  0.45  1.0
  O  O14  2  0.11  0.09  0.8  1.0
  O  O15  2  0.11  0.95  0.98  1.0
  O  O16  2  0.19  0.88  0.87  1.0
  O  O17  2  0.27  0.43  0.55  1.0
  O  O18  2  0.3  0.24  0.78  1.0
  O  O19  2  0.31  0.87  0.72  1.0
  O  O20  2  0.39  0.08  0.65  1.0
  O  O21  2  0.5  0.81  0.7  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Fe Fe Fe Fe Fe Fe Fe Fe O O O O 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 Li Li Li Li Li Li Li Fe Fe Fe Fe Fe Fe Fe Fe O O O O O O O O O O O O O O O O O O O O 0 1 o o o 0 32 o o + 0 35 o o o 1 28 o - o 1 35 o o o 2 19 o o o 2 18 o o o 2 33 o o o 2 31 o o o 3 16 o o o 3 43 - o o 4 26 o o o 4 27 o o o 4 41 o o o 4 30 o o o 4 18 o o o 4 19 o o o 5 8 o o o 5 35 + o o 5 38 o o o 5 43 o o o 6 18 o o o 6 8 o o o 6 17 o o o 6 24 o o o 7 21 o o o 7 9 o o o 7 37 + o o 7 10 o o o 7 29 o o o 8 30 o o o 8 18 o o o 8 38 o o o 9 21 o o o 9 22 o - o 9 43 o o o 10 24 o o o 10 29 o o o 10 32 o o o 11 20 o o o 11 37 o o o 11 21 - o o 11 26 o o o 11 40 o o o 11 41 o o o 12 23 o o o 12 24 o o o 13 36 o o o 13 34 o + o 13 20 + + o 13 21 o + o 14 15 o o o 14 39 o o o 14 32 o o o 15 32 o o o 15 35 o o - 16 19 o o o 16 32 o o + 17 38 o + o 18 30 o o o 19 42 o o o 20 25 o - o 20 23 o o o 21 37 + o o 22 29 o o o 23 35 o o - 24 41 o o o 24 40 o o o 25 39 o o o 25 32 o o o 25 35 o + - 26 27 o o o 26 43 - o o 27 43 - o o 28 42 o o o 28 31 o o o 29 37 + o o 29 36 o o o 29 32 o o o 30 38 o o o 31 38 o + o 31 35 + + o 32 35 o + - 32 42 o o - 32 36 o o o 33 34 o o + 35 38 - o o 35 42 o - o 36 39 + o o 40 41 o o o 
Li4Fe2O5 crystallizes in the triclinic P-1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), one O(5), and one O(9) atom. The Li(1)-Li(2) bond length is 1.28 Å. The Li(1)-Fe(1) bond length is 1.64 Å. The Li(1)-O(5) bond length is 1.84 Å. The Li(1)-O(9) bond length is 2.63 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one Li(1), one O(4), and one O(5) atom. The Li(2)-O(4) bond length is 1.64 Å. The Li(2)-O(5) bond length is 1.25 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one Fe(3), one Fe(4), one O(10), one O(2), and one O(8) atom. The Li(3)-Fe(3) bond length is 1.88 Å. The Li(3)-Fe(4) bond length is 1.93 Å. The Li(3)-O(10) bond length is 1.63 Å. The Li(3)-O(2) bond length is 2.14 Å. The Li(3)-O(8) bond length is 1.79 Å. In the fourth Li site, Li(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one O(1) atom. The Li(4)-Fe(1) bond length is 1.50 Å. The Li(4)-O(1) bond length is 1.94 Å. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one Fe(3), one Fe(4), one O(4), one O(7), and two equivalent O(3) atoms. The Li(5)-Fe(3) bond length is 1.93 Å. The Li(5)-Fe(4) bond length is 1.78 Å. The Li(5)-O(4) bond length is 1.66 Å. The Li(5)-O(7) bond length is 1.94 Å. There is one shorter (1.63 Å) and one longer (1.70 Å) Li(5)-O(3) bond length. In the sixth Li site, Li(6) is bonded in a 1-coordinate geometry to one O(1), one O(6), and one O(9) atom. The Li(6)-O(1) bond length is 2.47 Å. The Li(6)-O(6) bond length is 1.74 Å. The Li(6)-O(9) bond length is 2.56 Å. In the seventh Li site, Li(7) is bonded in a 1-coordinate geometry to one Fe(2), one Fe(3), and one O(1) atom. The Li(7)-Fe(2) bond length is 1.64 Å. The Li(7)-Fe(3) bond length is 1.23 Å. The Li(7)-O(1) bond length is 2.45 Å. In the eighth Li site, Li(8) is bonded in a 3-coordinate geometry to one Fe(3), one O(6), and one O(7) atom. The Li(8)-Fe(3) bond length is 1.06 Å. The Li(8)-O(6) bond length is 1.54 Å. The Li(8)-O(7) bond length is 1.25 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Fe(4), one O(2), and one O(9) atom. The Fe(1)-Fe(4) bond length is 1.25 Å. The Fe(1)-O(2) bond length is 1.81 Å. The Fe(1)-O(9) bond length is 2.75 Å. In the second Fe site, Fe(2) is bonded in a distorted linear geometry to one Li(7) and one O(6) atom. The Fe(2)-O(6) bond length is 1.64 Å. In the third Fe site, Fe(3) is bonded in a 3-coordinate geometry to one Li(3), one Li(5), one Li(7), one Li(8), and one O(7) atom. The Fe(3)-O(7) bond length is 1.15 Å. In the fourth Fe site, Fe(4) is bonded in a distorted single-bond geometry to one Li(3), one Li(5), one Fe(1), and one O(2) atom. The Fe(4)-O(2) bond length is 1.33 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(4), one Li(6), and one Li(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Li(3), one Fe(1), and one Fe(4) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Li(5) atoms. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Li(2) and one Li(5) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Li(1) and one Li(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(6), one Li(8), and one Fe(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(5), one Li(8), and one Fe(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Li(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Li(6), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Li(3) atom.