data_[Fe1I3Br1]
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]
_cell_length_a [4.3013]
_cell_length_b [18.1720]
_cell_length_c [9.2933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [FeI3Br]
_chemical_formula_sum '[Fe1 I3 Br1]'
_cell_volume [707.5737]
_cell_formula_units_Z [1]
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  1  0.5000  0.5323  0.5000  1
  I  I1  2  0.3773  0.4435  0.2863  1
  I  I2  1  0.0000  0.6181  0.5000  1
  Br  Br3  1  0.5000  0.4623  0.0000  1
]