data_[Li2Fe4F12]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [4.7514]
_cell_length_b [4.7514]
_cell_length_c [9.4208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [LiFe2F6]
_chemical_formula_sum '[Li2 Fe4 F12]'
_cell_volume [212.6819]
_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  0.0000  0.0000  0.6649  1.0
  Fe  Fe1  2  0.0000  0.0000  0.0016  1.0
  Fe  Fe2  2  0.0000  0.0000  0.3351  1.0
  F  F3  4  0.1936  0.8064  0.8427  1.0
  F  F4  4  0.1953  0.8047  0.1568  1.0
  F  F5  4  0.2087  0.7913  0.5031  1.0
]