data_[Li4Fe2F8]
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 [Pmc2_1]
_cell_length_a [3.2574]
_cell_length_b [8.6292]
_cell_length_c [8.6115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li2FeF4]
_chemical_formula_sum '[Li4 Fe2 F8]'
_cell_volume [242.0608]
_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  0.0205  0.7538  1.0
  Li  Li1  2  0.0000  0.4959  0.2292  1.0
  Fe  Fe2  2  0.5000  0.2495  0.0002  1.0
  F  F3  2  0.0000  0.1354  0.1117  1.0
  F  F4  2  0.0000  0.3618  0.8851  1.0
  F  F5  2  0.5000  0.0839  0.8293  1.0
  F  F6  2  0.5000  0.4201  0.1657  1.0
]