data_[B2I4F2]
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 [7.2677]
_cell_length_b [8.0230]
_cell_length_c [19.1067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BI2F]
_chemical_formula_sum '[B2 I4 F2]'
_cell_volume [1114.0897]
_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  1  0.3113  0.5000  0.4199  1
  B  B1  1  0.7059  0.0000  0.5846  1
  I  I2  2  0.8535  0.2292  0.5867  1
  I  I3  1  0.4140  0.0000  0.5800  1
  I  I4  1  0.5756  0.5000  0.3718  1
  F  F5  2  0.2270  0.3576  0.4351  1
]