data_[B2Cl2F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9926]
_cell_length_b [5.4655]
_cell_length_c [5.0227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8427]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BClF2]
_chemical_formula_sum '[B2 Cl2 F4]'
_cell_volume [121.1885]
_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  0.3517  0.7500  0.6679  1
  Cl  Cl1  2  0.0338  0.7500  0.3217  1
  F  F2  2  0.3369  0.7500  0.9246  1
  F  F3  2  0.3759  0.2500  0.3177  1
]