data_[Li4Fe4F12]
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 [Pbcm]
_cell_length_a [4.9274]
_cell_length_b [7.3739]
_cell_length_c [6.4469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li4 Fe4 F12]'
_cell_volume [234.2441]
_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  4  0.4676  0.7451  0.2500  1.0
  Fe  Fe1  4  0.0000  0.0000  0.0000  1.0
  F  F2  4  0.2324  0.7500  0.0000  1.0
  F  F3  4  0.2435  0.0677  0.2500  1.0
  F  F4  4  0.2515  0.0662  0.7500  1.0
]