data_[Fe4H4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.7161]
_cell_length_b [13.5396]
_cell_length_c [8.5797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [FeHBr4]
_chemical_formula_sum '[Fe4 H4 Br16]'
_cell_volume [891.6503]
_cell_formula_units_Z [4]
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  4  0.1286  0.1397  0.3765  1
  H  H1  4  0.0326  0.3306  0.1090  1
  Br  Br2  4  0.0689  0.2558  0.5348  1
  Br  Br3  4  0.1566  0.2195  0.1383  1
  Br  Br4  4  0.4203  0.0664  0.5675  1
  Br  Br5  4  0.4430  0.4928  0.7738  1
]