data_[Li15H3F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  H  2.2000  0.2500  0.0000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.8784]
_cell_length_b [2.8784]
_cell_length_c [35.3197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li5HF4]
_chemical_formula_sum '[Li15 H3 F12]'
_cell_volume [253.4261]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.2000  1
  Li  Li1  6  0.0000  0.0000  0.4001  1
  Li  Li2  3  0.0000  0.0000  0.0000  1
  H  H3  3  -0.0000  -0.0000  0.5000  1
  F  F4  6  0.0000  0.0000  0.1001  1
  F  F5  6  0.0000  0.0000  0.3000  1
]