data_[Li16Fe8F40]
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 [Pbam]
_cell_length_a [7.2246]
_cell_length_b [19.1997]
_cell_length_c [5.4904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li2FeF5]
_chemical_formula_sum '[Li16 Fe8 F40]'
_cell_volume [761.5698]
_cell_formula_units_Z [8]
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  0.1026  0.6533  0.5000  1
  Li  Li1  4  0.1936  0.0829  0.0000  1
  Li  Li2  4  0.2010  0.5160  0.5000  1
  Li  Li3  4  0.2351  0.2355  0.0000  1
  Fe  Fe4  4  0.0101  0.8431  0.5000  1
  Fe  Fe5  4  0.1273  0.3973  0.0000  1
  F  F6  8  0.0427  0.5729  0.2602  1
  F  F7  8  0.1776  0.1650  0.2418  1
  F  F8  8  0.2046  0.8585  0.2512  1
  F  F9  4  0.0192  0.3034  0.0000  1
  F  F10  4  0.0523  0.7466  0.5000  1
  F  F11  4  0.0699  0.0611  0.5000  1
  F  F12  4  0.2275  0.9816  0.0000  1
]