data_[Li3Fe4O3F9]
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 [5.8817]
_cell_length_b [5.9971]
_cell_length_c [6.1230]
_cell_angle_alpha [99.8189]
_cell_angle_beta [99.8511]
_cell_angle_gamma [99.8946]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Fe4(OF3)3]
_chemical_formula_sum '[Li3 Fe4 O3 F9]'
_cell_volume [205.1330]
_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  0.0107  0.9955  0.0009  1.0
  Li  Li1  1  0.2486  0.6082  0.0997  1.0
  Li  Li2  1  0.8619  0.6714  0.4020  1.0
  Fe  Fe3  1  0.1415  0.3429  0.6114  1.0
  Fe  Fe4  1  0.3966  0.8629  0.6774  1.0
  Fe  Fe5  1  0.6070  0.1546  0.3513  1.0
  Fe  Fe6  1  0.6602  0.4094  0.8483  1.0
  O  O7  1  0.3959  0.1707  0.5814  1.0
  O  O8  1  0.4185  0.5948  0.8027  1.0
  O  O9  1  0.8180  0.4028  0.5935  1.0
  F  F10  1  0.0737  0.8662  0.6962  1.0
  F  F11  1  0.1159  0.2956  0.9182  1.0
  F  F12  1  0.1892  0.5752  0.3996  1.0
  F  F13  1  0.3419  0.9552  0.1291  1.0
  F  F14  1  0.5831  0.4010  0.1745  1.0
  F  F15  1  0.6188  0.8460  0.4601  1.0
  F  F16  1  0.6795  0.0723  0.8965  1.0
  F  F17  1  0.9023  0.6645  0.0435  1.0
  F  F18  1  0.9366  0.1108  0.3136  1.0
]