data_[Li8B4F20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  B  2.0400  0.8500  0.4100
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.2797]
_cell_length_b [5.2797]
_cell_length_c [12.0499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Li2BF5]
_chemical_formula_sum '[Li8 B4 F20]'
_cell_volume [335.8878]
_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  8  0.0000  0.2500  0.6250  1.0
  B  B1  4  0.0000  0.0000  0.0000  1.0
  F  F2  16  0.0000  0.2209  0.9333  1.0
  F  F3  4  0.0000  0.0000  0.5000  1.0
]