data_[Li6Fe2F12]
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 [P2_1/c]
_cell_length_a [5.1605]
_cell_length_b [5.2302]
_cell_length_c [9.2614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3FeF6]
_chemical_formula_sum '[Li6 Fe2 F12]'
_cell_volume [208.2032]
_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  4  0.2590  0.5328  0.2643  1.0
  Li  Li1  2  0.5000  0.0000  0.5000  1.0
  Fe  Fe2  2  0.0000  0.0000  0.0000  1.0
  F  F3  4  0.1039  0.5888  0.7338  1.0
  F  F4  4  0.2441  0.1852  0.5840  1.0
  F  F5  4  0.3804  0.6732  0.5560  1.0
]