data_[Li2Fe4O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2940]
_cell_length_b [3.0480]
_cell_length_c [7.4097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiFe2O3]
_chemical_formula_sum '[Li2 Fe4 O6]'
_cell_volume [119.5203]
_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  2  0.2382  0.7500  0.0042  1.0
  Fe  Fe1  2  0.0808  0.2500  0.6807  1.0
  Fe  Fe2  2  0.4132  0.2500  0.3179  1.0
  O  O3  2  0.1028  0.2500  0.1730  1.0
  O  O4  2  0.2664  0.7500  0.4916  1.0
  O  O5  2  0.4207  0.2500  0.8139  1.0
]