data_[Li18Ti6F36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ti  1.5400  1.4000  0.8517
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.7341]
_cell_length_b [8.7341]
_cell_length_c [10.0663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li3TiF6]
_chemical_formula_sum '[Li18 Ti6 F36]'
_cell_volume [665.0179]
_cell_formula_units_Z [6]
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  0.0357  0.2651  0.2117  1.0
  Ti  Ti1  3  0.0000  0.0000  0.0000  1.0
  Ti  Ti2  3  0.0000  0.0000  0.5000  1.0
  F  F3  18  0.0185  0.1868  0.8775  1.0
  F  F4  18  0.0206  0.2033  0.3971  1.0
]