data_[Li18Fe6F36]
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 [R-3]
_cell_length_a [8.5981]
_cell_length_b [8.5981]
_cell_length_c [10.2092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li3FeF6]
_chemical_formula_sum '[Li18 Fe6 F36]'
_cell_volume [653.6169]
_cell_formula_units_Z [6]
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  18  0.0402  0.2669  0.7126  1.0
  Fe  Fe1  3  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  3  0.0000  0.0000  0.5000  1.0
  F  F3  18  0.0172  0.1865  0.3819  1.0
  F  F4  18  0.0257  0.2017  0.8958  1.0
]