data_[Fe2I6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0172]
_cell_length_b [9.0246]
_cell_length_c [7.7354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [FeI3Br]
_chemical_formula_sum '[Fe2 I6 Br2]'
_cell_volume [444.4059]
_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  0.3579  0.7500  0.7278  1
  I  I1  4  0.2577  0.5177  0.5163  1
  I  I2  2  0.1866  0.7500  0.9518  1
  Br  Br3  2  0.2931  0.2500  0.0610  1
]