data_LiFe3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   5.18
_cell_length_c   5.21
_cell_angle_alpha   72.85
_cell_angle_beta   89.38
_cell_angle_gamma   89.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe3O4
_chemical_formula_sum   'Li1 Fe3 O4'
_cell_volume   78.91
_cell_formula_units_Z   1
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  0.0  1.0
  Fe  Fe1  1  0.53  0.59  0.0  1.0
  Fe  Fe2  1  0.03  0.36  0.49  1.0
  Fe  Fe3  1  0.56  0.77  0.49  1.0
  O  O4  1  0.53  0.23  0.26  1.0
  O  O5  1  0.08  0.0  0.86  1.0
  O  O6  1  0.04  0.71  0.11  1.0
  O  O7  1  0.59  0.48  0.72  1.0

data_LiFe3O4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   5.18
_cell_length_c   5.21
_cell_angle_alpha   72.85
_cell_angle_beta   89.38
_cell_angle_gamma   89.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe3O4
_chemical_formula_sum   'Li1 Fe3 O4'
_cell_volume   78.91
_cell_formula_units_Z   1
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  0.0  1.0
  Fe  Fe1  1  0.03  0.36  0.49  1.0
  Fe  Fe2  1  0.53  0.59  0.0  1.0
  Fe  Fe3  1  0.56  0.77  0.49  1.0
  O  O4  1  0.04  0.71  0.11  1.0
  O  O5  1  0.08  0.0  0.86  1.0
  O  O6  1  0.53  0.23  0.26  1.0
  O  O7  1  0.59  0.48  0.72  1.0

Li Fe Fe Fe O O O O
LiFe3O4 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted single-bond geometry to one O(2), one O(3), and two equivalent O(1) atoms. The Li(1)-O(2) bond length is 0.74 Å. The Li(1)-O(3) bond length is 1.45 Å. There is one shorter (2.51 Å) and one longer (2.63 Å) Li(1)-O(1) bond length. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form distorted FeO4 trigonal pyramids that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(1)O4 trigonal pyramids, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-55°. The Fe(1)-O(1) bond length is 1.95 Å. The Fe(1)-O(4) bond length is 1.73 Å. There is one shorter (1.79 Å) and one longer (1.85 Å) Fe(1)-O(3) bond length. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O4 trigonal pyramids, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O4 trigonal pyramids. The Fe(2)-O(2) bond length is 2.25 Å. The Fe(2)-O(3) bond length is 2.24 Å. There is one shorter (2.14 Å) and one longer (2.16 Å) Fe(2)-O(1) bond length. There is one shorter (2.01 Å) and one longer (2.30 Å) Fe(2)-O(4) bond length. In the third Fe site, Fe(3) is bonded in a distorted single-bond geometry to one O(1) and one O(4) atom. The Fe(3)-O(1) bond length is 2.34 Å. The Fe(3)-O(4) bond length is 1.60 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), one Fe(1), one Fe(3), and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a single-bond geometry to one Li(1) and one Fe(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(3), and two equivalent Fe(2) atoms.