data_Li(FeO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   60.47
_cell_angle_beta   60.47
_cell_angle_gamma   60.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(FeO2)2
_chemical_formula_sum   'Li2 Fe4 O8'
_cell_volume   148.56
_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  0.0  0.0  0.74  1.0
  Li  Li1  1  0.0  0.0  0.25  1.0
  Fe  Fe2  1  0.0  0.33  0.62  1.0
  Fe  Fe3  1  0.55  0.83  0.62  1.0
  Fe  Fe4  1  0.45  0.83  0.62  1.0
  Fe  Fe5  1  0.0  0.0  0.69  1.0
  O  O6  1  0.0  0.0  0.77  1.0
  O  O7  1  0.63  0.21  0.6  1.0
  O  O8  1  0.37  0.21  0.6  1.0
  O  O9  1  0.0  0.58  0.6  1.0
  O  O10  1  0.0  0.38  0.9  1.0
  O  O11  1  0.6  0.81  0.9  1.0
  O  O12  1  0.4  0.81  0.9  1.0
  O  O13  1  0.0  0.0  0.65  1.0

data_Li(FeO2)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   60.47
_cell_angle_beta   60.47
_cell_angle_gamma   60.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(FeO2)2
_chemical_formula_sum   'Li2 Fe4 O8'
_cell_volume   148.56
_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  0.0  0.0  0.26  1.0
  Li  Li1  1  0.0  0.0  0.75  1.0
  Fe  Fe2  1  0.0  0.0  0.31  1.0
  Fe  Fe3  1  0.17  0.45  0.38  1.0
  Fe  Fe4  1  0.17  0.55  0.38  1.0
  Fe  Fe5  1  0.67  0.0  0.38  1.0
  O  O6  1  0.0  0.0  0.23  1.0
  O  O7  1  0.0  0.0  0.35  1.0
  O  O8  1  0.19  0.4  0.1  1.0
  O  O9  1  0.19  0.6  0.1  1.0
  O  O10  1  0.42  0.0  0.4  1.0
  O  O11  1  0.62  0.0  0.1  1.0
  O  O12  1  0.79  0.37  0.4  1.0
  O  O13  1  0.79  0.63  0.4  1.0

Li Li Fe Fe Fe Fe O O O O O O O O
Li Li Fe Fe Fe Fe O O O O O O O O 0 5 o o o 0 6 o o o 0 2 o o o 1 9 o - o 1 3 - - o 1 7 - o o 1 12 o - - 1 10 o o - 1 13 o o o 1 5 o o o 2 13 o o o 2 6 o o o 2 5 o o o 2 8 o o o 2 10 o o o 2 9 o o o 3 4 o o o 3 8 o + o 4 8 o + o 5 13 o o o 7 8 o o o 9 10 o o o 11 12 o o o 
Li(FeO2)2 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to one Fe(4) and one O(1) atom. The Li(1)-Fe(4) bond length is 0.26 Å. The Li(1)-O(1) bond length is 0.22 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(5), one O(7), and one O(8) atom. The Li(2)-O(2) bond length is 2.43 Å. The Li(2)-O(4) bond length is 2.30 Å. The Li(2)-O(5) bond length is 2.19 Å. The Li(2)-O(7) bond length is 2.48 Å. The Li(2)-O(8) bond length is 2.34 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(5) atom. The Fe(1)-O(1) bond length is 1.71 Å. The Fe(1)-O(3) bond length is 1.90 Å. The Fe(1)-O(4) bond length is 1.43 Å. The Fe(1)-O(5) bond length is 1.78 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one Fe(3), one O(3), one O(4), one O(6), and one O(7) atom. The Fe(2)-Fe(3) bond length is 0.65 Å. The Fe(2)-O(3) bond length is 1.89 Å. The Fe(2)-O(4) bond length is 2.27 Å. The Fe(2)-O(6) bond length is 1.69 Å. The Fe(2)-O(7) bond length is 1.39 Å. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one Fe(2), one O(3), and one O(7) atom. The Fe(3)-O(3) bond length is 1.97 Å. The Fe(3)-O(7) bond length is 1.47 Å. In the fourth Fe site, Fe(4) is bonded in a linear geometry to one Li(1) and one O(8) atom. The Fe(4)-O(8) bond length is 0.26 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) and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Li(2) and one O(3) atom. The O(2)-O(3) bond length is 1.52 Å. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one O(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one O(5) atom. The O(4)-O(5) bond length is 1.59 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one O(4) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Fe(2) and one O(7) atom. The O(6)-O(7) bond length is 1.13 Å. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Fe(3), and one O(6) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Li(2) and one Fe(4) atom.