data_[Li1Fe2O3]
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 [P1]
_cell_length_a [3.0457]
_cell_length_b [3.0443]
_cell_length_c [7.4989]
_cell_angle_alpha [88.9801]
_cell_angle_beta [87.8110]
_cell_angle_gamma [60.3551]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe2O3]
_chemical_formula_sum '[Li1 Fe2 O3]'
_cell_volume [60.3847]
_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  0.9882  0.0077  0.4803  1.0
  Fe  Fe1  1  0.3343  0.3245  0.8247  1.0
  Fe  Fe2  1  0.6713  0.6748  0.1895  1.0
  O  O3  1  0.3456  0.3467  0.3313  1.0
  O  O4  1  0.6806  0.6553  0.6909  1.0
  O  O5  1  0.9800  0.9910  0.9833  1.0
]