data_[Li2Fe6O4F12]
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
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.8803]
_cell_length_b [9.5234]
_cell_length_c [8.6486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [LiFe3(OF3)2]
_chemical_formula_sum '[Li2 Fe6 O4 F12]'
_cell_volume [319.6026]
_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  0.0000  0.5396  0.8863  1
  Fe  Fe1  2  0.0000  0.2358  0.5546  1
  Fe  Fe2  2  0.0000  0.2407  0.9146  1
  Fe  Fe3  2  0.0000  0.9514  0.2244  1
  O  O4  2  0.0000  0.0994  0.7551  1
  O  O5  2  0.0000  0.7947  0.0766  1
  F  F6  2  0.0000  0.0823  0.3978  1
  F  F7  2  0.0000  0.1079  0.0835  1
  F  F8  2  0.0000  0.3739  0.7458  1
  F  F9  2  0.0000  0.3903  0.4129  1
  F  F10  2  0.0000  0.3917  0.0441  1
  F  F11  2  0.0000  0.7787  0.4041  1
]