data_[I7Br5]
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 [P1]
_cell_length_a [11.5667]
_cell_length_b [11.9219]
_cell_length_c [19.1755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [117.0357]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [I7Br5]
_chemical_formula_sum '[I7 Br5]'
_cell_volume [2355.2930]
_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
[
  I  I0  1  0.2417  0.1190  0.4896  1
  I  I1  1  0.2531  0.7256  0.5197  1
  I  I2  1  0.2825  0.3463  0.5470  1
  I  I3  1  0.6108  0.9858  0.4333  1
  I  I4  1  0.6549  0.2121  0.4953  1
  I  I5  1  0.9183  0.0377  0.4596  1
  I  I6  1  0.9706  0.5841  0.5415  1
  Br  Br7  1  0.2231  0.8719  0.4198  1
  Br  Br8  1  0.3083  0.5900  0.6166  1
  Br  Br9  1  0.7097  0.4489  0.5590  1
  Br  Br10  1  0.8582  0.8211  0.3989  1
  Br  Br11  1  0.9687  0.2575  0.5197  1
]