data_[Li2Fe2F6]
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 [P1]
_cell_length_a [3.2279]
_cell_length_b [6.2791]
_cell_length_c [6.3161]
_cell_angle_alpha [71.7693]
_cell_angle_beta [79.6354]
_cell_angle_gamma [78.8074]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li2 Fe2 F6]'
_cell_volume [118.2996]
_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  1  0.3666  0.9271  0.0085  1.0
  Li  Li1  1  0.5059  0.5117  0.4981  1.0
  Fe  Fe2  1  0.0028  0.0127  0.4982  1.0
  Fe  Fe3  1  0.0206  0.4948  0.9955  1.0
  F  F4  1  0.0925  0.1516  0.1489  1.0
  F  F5  1  0.4064  0.2081  0.5537  1.0
  F  F6  1  0.4201  0.5885  0.1789  1.0
  F  F7  1  0.6010  0.8164  0.4416  1.0
  F  F8  1  0.6049  0.4533  0.8015  1.0
  F  F9  1  0.9388  0.8596  0.8557  1.0
]