data_[Fe2B4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  B  2.0400  0.8500  0.4100
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6927]
_cell_length_b [6.1671]
_cell_length_c [4.8811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4185]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [FeB2F8]
_chemical_formula_sum '[Fe2 B4 F16]'
_cell_volume [284.9415]
_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
[
  Fe  Fe0  2  0.0000  0.0000  0.0000  1.0
  B  B1  4  0.1963  0.0000  0.6675  1.0
  F  F2  8  0.1291  0.1826  0.7699  1.0
  F  F3  4  0.1559  0.0000  0.3630  1.0
  F  F4  4  0.1613  0.5000  0.2484  1.0
]