data_[Li18Fe18F54]
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 [R-3]
_cell_length_a [14.7060]
_cell_length_b [14.7060]
_cell_length_c [7.7550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li18 Fe18 F54]'
_cell_volume [1452.4558]
_cell_formula_units_Z [18]
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  18  0.0169  0.1809  0.8997  1
  Fe  Fe1  18  0.0488  0.2660  0.2584  1
  F  F2  18  0.0082  0.4144  0.6747  1
  F  F3  18  0.0294  0.8722  0.8697  1
  F  F4  18  0.0753  0.8179  0.2775  1
]