data_[Li16Fe24F64]
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 [I4_1/a]
_cell_length_a [10.9670]
_cell_length_b [10.9670]
_cell_length_c [10.0813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Li2Fe3F8]
_chemical_formula_sum '[Li16 Fe24 F64]'
_cell_volume [1212.5380]
_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  16  0.0918  0.1939  0.2449  1
  Fe  Fe1  16  0.1348  0.1944  0.7286  1
  Fe  Fe2  4  0.0000  0.0000  0.0000  1
  Fe  Fe3  4  0.0000  0.0000  0.5000  1
  F  F4  16  0.0311  0.3675  0.6027  1
  F  F5  16  0.0412  0.3692  0.1237  1
  F  F6  16  0.0459  0.3006  0.8651  1
  F  F7  16  0.2132  0.2705  0.3595  1
]