data_[Li4Fe2]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.5207]
_cell_length_b [5.4384]
_cell_length_c [6.6381]
_cell_angle_alpha [74.0329]
_cell_angle_beta [82.7160]
_cell_angle_gamma [77.1930]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Fe]
_chemical_formula_sum '[Li4 Fe2]'
_cell_volume [85.0997]
_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  0.1735  0.1628  0.3428  1
  Li  Li1  1  0.0000  0.0000  0.0000  1
  Li  Li2  1  0.5000  0.5000  0.0000  1
  Fe  Fe3  2  0.3289  0.3619  0.6456  1
]