data_[Fe2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [18.8590]
_cell_length_b [7.2703]
_cell_length_c [6.5877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [FeBr3]
_chemical_formula_sum '[Fe2 Br6]'
_cell_volume [903.2509]
_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  0.1626  0.7396  1
  Br  Br1  4  0.1023  0.3067  0.8390  1
  Br  Br2  2  0.0000  0.1580  0.3615  1
]