data_[I6Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [9.2001]
_cell_length_b [12.5130]
_cell_length_c [6.2175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [IBr]
_chemical_formula_sum '[I6 Br6]'
_cell_volume [715.7597]
_cell_formula_units_Z [6]
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
[
  I  I0  4  0.0000  0.2814  0.0398  1.0
  I  I1  2  0.0000  0.0000  0.7159  1.0
  Br  Br2  4  0.0000  0.1567  0.3991  1.0
  Br  Br3  2  0.0000  0.5000  0.0875  1.0
]