data_[Li3Fe3F12]
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 [P3_121]
_cell_length_a [5.4075]
_cell_length_b [5.4075]
_cell_length_c [12.1655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li3 Fe3 F12]'
_cell_volume [308.0786]
_cell_formula_units_Z [3]
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  3  0.0000  0.5579  0.1667  1.0
  Fe  Fe1  3  0.0000  0.5634  0.6667  1.0
  F  F2  6  0.0959  0.3995  0.0466  1.0
  F  F3  6  0.1017  0.4172  0.5491  1.0
]