data_[Li8Fe4F18]
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 [P-3]
_cell_length_a [5.1612]
_cell_length_b [5.1612]
_cell_length_c [13.9180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Li4Fe2F9]
_chemical_formula_sum '[Li8 Fe4 F18]'
_cell_volume [321.0818]
_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  0.3333  0.6667  0.6777  1
  Li  Li1  2  0.3333  0.6667  0.1902  1
  Li  Li2  2  0.3333  0.6667  0.4848  1
  Li  Li3  2  0.3333  0.6667  0.9835  1
  Fe  Fe4  2  0.0000  0.0000  0.1516  1
  Fe  Fe5  2  0.0000  0.0000  0.3676  1
  F  F6  6  0.0043  0.7032  0.7570  1
  F  F7  6  0.0203  0.3720  0.5862  1
  F  F8  6  0.0256  0.6857  0.0830  1
]