data_[Li4Fe8O4F20]
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 [Pc]
_cell_length_a [5.3481]
_cell_length_b [4.8537]
_cell_length_c [15.2143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiFe2OF5]
_chemical_formula_sum '[Li4 Fe8 O4 F20]'
_cell_volume [394.9070]
_cell_formula_units_Z [4]
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  0.1291  0.2570  0.9256  1
  Li  Li1  2  0.8148  0.2450  0.0734  1
  Fe  Fe2  2  0.2812  0.2315  0.2507  1
  Fe  Fe3  2  0.3029  0.2163  0.5956  1
  Fe  Fe4  2  0.6171  0.2729  0.4130  1
  Fe  Fe5  2  0.7925  0.2709  0.7476  1
  O  O6  2  0.0928  0.0818  0.6978  1
  O  O7  2  0.5481  0.4735  0.3042  1
  F  F8  2  0.0389  0.4764  0.3081  1
  F  F9  2  0.0787  0.0018  0.5244  1
  F  F10  2  0.1658  0.4239  0.1382  1
  F  F11  2  0.3345  0.0273  0.3626  1
  F  F12  2  0.3501  0.4608  0.4832  1
  F  F13  2  0.5657  0.0306  0.1915  1
  F  F14  2  0.5712  0.0245  0.5219  1
  F  F15  2  0.6451  0.4348  0.6368  1
  F  F16  2  0.8234  0.0278  0.8556  1
  F  F17  2  0.8481  0.4873  0.9699  1
]