data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.37
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   118.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeF4
_chemical_formula_sum   'Li4 Fe2 F8'
_cell_volume   156.1
_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  0.66  0.51  0.24  1.0
  Li  Li1  1  0.21  0.78  0.93  1.0
  Li  Li2  1  0.62  0.09  0.23  1.0
  Li  Li3  1  0.18  0.82  0.92  1.0
  Fe  Fe4  1  0.03  0.92  0.6  1.0
  Fe  Fe5  1  0.81  0.61  0.56  1.0
  F  F6  1  0.84  0.37  0.2  1.0
  F  F7  1  0.7  0.87  0.41  1.0
  F  F8  1  0.47  0.73  0.4  1.0
  F  F9  1  0.92  0.43  0.08  1.0
  F  F10  1  0.92  0.74  0.08  1.0
  F  F11  1  0.37  0.42  0.76  1.0
  F  F12  1  0.14  0.19  0.75  1.0
  F  F13  1  0.0  0.69  0.95  1.0

data_Li2FeF4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.37
_cell_length_b   5.63
_cell_length_c   5.87
_cell_angle_alpha   118.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeF4
_chemical_formula_sum   'Li4 Fe2 F8'
_cell_volume   156.1
_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  0.18  0.82  0.08  1.0
  Li  Li1  1  0.22  0.79  0.07  1.0
  Li  Li2  1  0.49  0.34  0.76  1.0
  Li  Li3  1  0.91  0.38  0.77  1.0
  Fe  Fe4  1  0.08  0.97  0.4  1.0
  Fe  Fe5  1  0.39  0.19  0.44  1.0
  F  F6  1  0.13  0.3  0.59  1.0
  F  F7  1  0.26  0.08  0.92  1.0
  F  F8  1  0.27  0.53  0.6  1.0
  F  F9  1  0.31  1.0  0.05  1.0
  F  F10  1  0.57  0.08  0.92  1.0
  F  F11  1  0.58  0.63  0.24  1.0
  F  F12  1  0.63  0.16  0.8  1.0
  F  F13  1  0.81  0.86  0.25  1.0

Li Li Li Li Fe Fe F F F F F F F F
Li Li Li Li Fe Fe F F F F F F F F 0 6 o o o 0 5 o o o 1 3 o o o 1 4 o o o 2 7 o - o 3 4 o o o 4 7 - o o 4 12 o + o 5 8 o o o 5 7 o o o 6 9 o o o 7 8 o o o 10 13 + o - 11 12 o o o 
Li2FeF4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one Fe(2), one F(1), one F(3), one F(5), and one F(6) atom. The Li(1)-Fe(2) bond length is 1.74 Å. The Li(1)-F(1) bond length is 1.35 Å. The Li(1)-F(3) bond length is 2.07 Å. The Li(1)-F(5) bond length is 2.47 Å. The Li(1)-F(6) bond length is 2.56 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one Li(4), one F(3), one F(6), and one F(8) atom. The Li(2)-Li(4) bond length is 0.29 Å. The Li(2)-F(3) bond length is 2.43 Å. The Li(2)-F(6) bond length is 2.51 Å. The Li(2)-F(8) bond length is 1.36 Å. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one F(1) and one F(2) atom. The Li(3)-F(1) bond length is 1.97 Å. The Li(3)-F(2) bond length is 1.51 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one F(7), and one F(8) atom. The Li(4)-Fe(1) bond length is 1.74 Å. The Li(4)-F(7) bond length is 2.15 Å. The Li(4)-F(8) bond length is 1.35 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Li(4), one F(2), and one F(7) atom. The Fe(1)-F(2) bond length is 1.69 Å. The Fe(1)-F(7) bond length is 1.62 Å. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one Li(1), one F(2), one F(3), and one F(8) atom. The Fe(2)-F(2) bond length is 1.62 Å. The Fe(2)-F(3) bond length is 1.79 Å. The Fe(2)-F(8) bond length is 2.06 Å. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(3), and one F(4) atom. The F(1)-F(4) bond length is 1.07 Å. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), one Fe(2), and one F(3) atom. The F(2)-F(3) bond length is 1.45 Å. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one F(2) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one F(1), one F(5), and one F(8) atom. The F(4)-F(5) bond length is 1.69 Å. The F(4)-F(8) bond length is 1.73 Å. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(1), one F(4), and one F(8) atom. The F(5)-F(8) bond length is 1.07 Å. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one F(7) atom. The F(6)-F(7) bond length is 1.76 Å. In the seventh F site, F(7) is bonded in a 1-coordinate geometry to one Li(4), one Fe(1), and one F(6) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(2), one F(4), and one F(5) atom.