data_[B1F3]
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 [P1]
_cell_length_a [3.6433]
_cell_length_b [4.2807]
_cell_length_c [16.9837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [97.6805]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BF3]
_chemical_formula_sum '[B1 F3]'
_cell_volume [262.4940]
_cell_formula_units_Z [1]
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  1  0.1803  0.9134  0.5001  1
  F  F1  1  0.2485  0.7967  0.4300  1
  F  F2  1  0.3637  0.1873  0.5231  1
  F  F3  1  0.9245  0.7598  0.5468  1
]