data_[B2F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [4.6279]
_cell_length_b [4.6279]
_cell_length_c [17.0079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [BF3]
_chemical_formula_sum '[B2 F6]'
_cell_volume [315.4690]
_cell_formula_units_Z [2]
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
[
  B  B0  2  0.3333  0.6667  0.4947  1
  F  F1  3  0.0000  0.5000  0.4523  1
  F  F2  2  0.3333  0.6667  0.5703  1
  F  F3  1  0.0000  0.0000  0.5131  1
]