data_[B1I2F1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.8307]
_cell_length_b [18.7442]
_cell_length_c [4.9912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BI2F]
_chemical_formula_sum '[B1 I2 F1]'
_cell_volume [436.7669]
_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  0.6601  0.5000  0.5366  1
  I  I1  2  0.8326  0.4001  0.7067  1
  F  F2  1  0.4369  0.5000  0.3168  1
]