data_[Li4B4F12]
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 [Ama2]
_cell_length_a [3.4713]
_cell_length_b [14.8567]
_cell_length_c [4.8078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [LiBF3]
_chemical_formula_sum '[Li4 B4 F12]'
_cell_volume [247.9512]
_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  0.2500  0.1326  0.1501  1
  B  B1  4  0.2500  0.3586  0.1341  1
  F  F2  4  0.2500  0.1158  0.5429  1
  F  F3  4  0.2500  0.2648  0.1315  1
  F  F4  4  0.2500  0.3871  0.4206  1
]