data_[Li3Fe5O1F11]
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 [P1]
_cell_length_a [5.3254]
_cell_length_b [5.6443]
_cell_length_c [9.1803]
_cell_angle_alpha [74.2083]
_cell_angle_beta [89.4401]
_cell_angle_gamma [62.4941]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Fe5OF11]
_chemical_formula_sum '[Li3 Fe5 O1 F11]'
_cell_volume [233.3304]
_cell_formula_units_Z [1]
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  1  0.2101  0.5716  0.0570  1.0
  Li  Li1  1  0.7169  0.5585  0.5725  1.0
  Li  Li2  1  0.7866  0.4152  0.9275  1.0
  Fe  Fe3  1  0.0391  0.9650  0.6690  1.0
  Fe  Fe4  1  0.2560  0.4376  0.4297  1.0
  Fe  Fe5  1  0.4870  0.0351  0.8286  1.0
  Fe  Fe6  1  0.5156  0.9544  0.1711  1.0
  Fe  Fe7  1  0.9715  0.0753  0.3283  1.0
  O  O8  1  0.0307  0.2397  0.4769  1.0
  F  F9  1  0.0488  0.2378  0.7948  1.0
  F  F10  1  0.0671  0.2600  0.1180  1.0
  F  F11  1  0.4288  0.7268  0.3721  1.0
  F  F12  1  0.4765  0.7414  0.0340  1.0
  F  F13  1  0.4918  0.7327  0.7287  1.0
  F  F14  1  0.5206  0.2439  0.2725  1.0
  F  F15  1  0.5284  0.2519  0.9734  1.0
  F  F16  1  0.5652  0.2559  0.6305  1.0
  F  F17  1  0.9347  0.7720  0.8670  1.0
  F  F18  1  0.9560  0.7514  0.5290  1.0
  F  F19  1  0.9687  0.7739  0.2193  1.0
]