data_Li2FeO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.19
_cell_length_c   9.89
_cell_angle_alpha   79.81
_cell_angle_beta   85.59
_cell_angle_gamma   60.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeO2F
_chemical_formula_sum   'Li8 Fe4 O8 F4'
_cell_volume   227.76
_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  0.33  0.54  0.02  1.0
  Li  Li1  1  0.49  0.17  0.83  1.0
  Li  Li2  1  0.63  0.81  0.67  1.0
  Li  Li3  1  0.59  0.84  0.48  1.0
  Li  Li4  1  0.79  0.2  0.31  1.0
  Li  Li5  1  0.93  0.94  0.88  1.0
  Li  Li6  1  0.94  0.77  0.93  1.0
  Li  Li7  1  0.4  0.94  0.04  1.0
  Fe  Fe8  1  0.29  0.18  0.4  1.0
  Fe  Fe9  1  0.74  0.75  0.44  1.0
  Fe  Fe10  1  0.36  0.86  0.31  1.0
  Fe  Fe11  1  0.75  0.56  0.3  1.0
  O  O12  1  0.22  0.91  0.51  1.0
  O  O13  1  0.57  0.38  0.44  1.0
  O  O14  1  0.06  0.81  0.27  1.0
  O  O15  1  0.01  0.38  0.16  1.0
  O  O16  1  0.84  0.2  0.57  1.0
  O  O17  1  0.39  0.22  0.4  1.0
  O  O18  1  0.82  0.78  0.35  1.0
  O  O19  1  0.3  0.22  0.22  1.0
  F  F20  1  0.57  0.26  0.21  1.0
  F  F21  1  0.67  0.84  0.04  1.0
  F  F22  1  0.41  0.82  0.65  1.0
  F  F23  1  0.89  0.84  0.53  1.0

data_Li2FeO2F
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.17
_cell_length_b   5.19
_cell_length_c   9.89
_cell_angle_alpha   79.81
_cell_angle_beta   85.59
_cell_angle_gamma   60.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeO2F
_chemical_formula_sum   'Li8 Fe4 O8 F4'
_cell_volume   227.76
_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  0.33  0.54  0.02  1.0
  Li  Li1  1  0.4  0.94  0.04  1.0
  Li  Li2  1  0.49  0.17  0.83  1.0
  Li  Li3  1  0.59  0.84  0.48  1.0
  Li  Li4  1  0.63  0.81  0.67  1.0
  Li  Li5  1  0.79  0.2  0.31  1.0
  Li  Li6  1  0.93  0.94  0.88  1.0
  Li  Li7  1  0.94  0.77  0.93  1.0
  Fe  Fe8  1  0.29  0.18  0.4  1.0
  Fe  Fe9  1  0.36  0.86  0.31  1.0
  Fe  Fe10  1  0.74  0.75  0.44  1.0
  Fe  Fe11  1  0.75  0.56  0.3  1.0
  O  O12  1  0.01  0.38  0.16  1.0
  O  O13  1  0.06  0.81  0.27  1.0
  O  O14  1  0.22  0.91  0.51  1.0
  O  O15  1  0.3  0.22  0.22  1.0
  O  O16  1  0.39  0.22  0.4  1.0
  O  O17  1  0.57  0.38  0.44  1.0
  O  O18  1  0.82  0.78  0.35  1.0
  O  O19  1  0.84  0.2  0.57  1.0
  F  F20  1  0.41  0.82  0.65  1.0
  F  F21  1  0.57  0.26  0.21  1.0
  F  F22  1  0.67  0.84  0.04  1.0
  F  F23  1  0.89  0.84  0.53  1.0

Li Li Li Li Li Li Li Li Fe Fe Fe Fe O O O O O O O O F F F F
Li Li Li Li Li Li Li Li Fe Fe Fe Fe O O O O O O O O F F F F 0 19 o o o 0 15 o o o 0 6 - o - 0 5 - o - 0 20 o o o 0 7 o o o 1 2 o - o 1 7 o - + 1 21 o - + 1 6 o - o 1 5 o - o 2 22 o o o 3 9 o o o 3 10 o o o 3 12 o o o 3 23 o o o 4 20 o o o 4 11 o o o 4 13 o o o 5 6 o o o 7 21 o o o 8 17 o o o 8 10 o - o 8 12 o - o 9 18 o o o 9 10 o o o 9 11 o o o 9 23 o o o 10 14 o o o 10 12 o o o 10 11 o o o 10 19 o + o 11 13 o o o 11 15 + o o 11 18 o o o 12 23 - o o 12 16 - + o 12 22 o o o 13 17 o o o 13 16 o o o 14 18 - o o 15 19 o o o 16 23 o - o 18 23 o o o 19 20 o o o 
Li2FeO2F crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to one Li(2), one O(4), one O(8), and one F(1) atom. The Li(1)-Li(2) bond length is 2.73 Å. The Li(1)-O(4) bond length is 2.43 Å. The Li(1)-O(8) bond length is 2.36 Å. The Li(1)-F(1) bond length is 2.21 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(6), one Li(8), and one F(2) atom. The Li(2)-Li(3) bond length is 2.43 Å. The Li(2)-Li(6) bond length is 2.04 Å. The Li(2)-Li(8) bond length is 2.43 Å. The Li(2)-F(2) bond length is 2.40 Å. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one Li(2), one F(3), and one F(4) atom. The Li(3)-F(3) bond length is 1.16 Å. The Li(3)-F(4) bond length is 1.95 Å. In the fourth Li site, Li(4) is bonded in a distorted single-bond geometry to one Fe(2), one O(1), and one F(4) atom. The Li(4)-Fe(2) bond length is 0.81 Å. The Li(4)-O(1) bond length is 1.79 Å. The Li(4)-F(4) bond length is 1.67 Å. In the fifth Li site, Li(5) is bonded in a 1-coordinate geometry to one Fe(4), one O(2), one O(3), one O(4), and one F(1) atom. The Li(5)-Fe(4) bond length is 1.77 Å. The Li(5)-O(2) bond length is 1.74 Å. The Li(5)-O(3) bond length is 1.88 Å. The Li(5)-O(4) bond length is 2.12 Å. The Li(5)-F(1) bond length is 1.38 Å. In the sixth Li site, Li(6) is bonded in a distorted single-bond geometry to one Li(2) and one Li(7) atom. The Li(6)-Li(7) bond length is 0.90 Å. In the seventh Li site, Li(7) is bonded in a 1-coordinate geometry to one Li(6) and one F(2) atom. The Li(7)-F(2) bond length is 1.63 Å. In the eighth Li site, Li(8) is bonded in a single-bond geometry to one Li(2), one O(4), one O(8), and one F(2) atom. The Li(8)-O(4) bond length is 2.58 Å. The Li(8)-O(8) bond length is 2.29 Å. The Li(8)-F(2) bond length is 1.27 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one O(1), one O(6), and one O(8) atom. The Fe(1)-O(1) bond length is 1.77 Å. The Fe(1)-O(6) bond length is 0.67 Å. The Fe(1)-O(8) bond length is 1.85 Å. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one Li(4), one O(7), and one F(4) atom. The Fe(2)-O(7) bond length is 0.96 Å. The Fe(2)-F(4) bond length is 1.49 Å. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one O(3) and one O(8) atom. The Fe(3)-O(3) bond length is 1.76 Å. The Fe(3)-O(8) bond length is 1.79 Å. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one Li(5), one O(2), one O(4), and one O(7) atom. The Fe(4)-O(2) bond length is 1.92 Å. The Fe(4)-O(4) bond length is 1.89 Å. The Fe(4)-O(7) bond length is 1.51 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(4), one Fe(1), and one F(3) atom. The O(1)-F(3) bond length is 1.62 Å. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(5) and one Fe(4) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Li(5), one Fe(3), and one O(7) atom. The O(3)-O(7) bond length is 1.44 Å. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(5), one Li(8), one Fe(4), and one O(8) atom. The O(4)-O(8) bond length is 1.38 Å. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one F(4) atom. The O(5)-F(4) bond length is 1.89 Å. In the sixth O site, O(6) is bonded in a single-bond geometry to one Fe(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Fe(2), one Fe(4), and one O(3) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Li(1), one Li(8), one Fe(1), one Fe(3), one O(4), and one F(1) atom. The O(8)-F(1) bond length is 1.53 Å. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(5), and one O(8) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Li(7), and one Li(8) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Li(3) and one O(1) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(3), one Li(4), one Fe(2), and one O(5) atom.