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 [3.2238]
_cell_length_b [6.2853]
_cell_length_c [6.3303]
_cell_angle_alpha [71.9486]
_cell_angle_beta [80.0423]
_cell_angle_gamma [79.2954]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li2 Fe2 F6]'
_cell_volume [118.9154]
_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  0.3678  0.9270  0.0085  1
  Li  Li1  1  0.5057  0.5117  0.4975  1
  Fe  Fe2  1  0.0028  0.0128  0.4981  1
  Fe  Fe3  1  0.0205  0.4948  0.9957  1
  F  F4  1  0.0903  0.1526  0.1492  1
  F  F5  1  0.4029  0.2054  0.5536  1
  F  F6  1  0.4179  0.5884  0.1798  1
  F  F7  1  0.6045  0.8190  0.4417  1
  F  F8  1  0.6072  0.4530  0.8013  1
  F  F9  1  0.9401  0.8592  0.8551  1
]