data_[I10Br2]
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 [P31m]
_cell_length_a [14.1234]
_cell_length_b [14.1234]
_cell_length_c [17.5259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [I5Br]
_chemical_formula_sum '[I10 Br2]'
_cell_volume [3027.5519]
_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
[
  I  I0  6  0.1720  0.7267  0.5091  1
  I  I1  3  0.0000  0.7718  0.4752  1
  I  I2  1  0.0000  0.0000  0.4104  1
  Br  Br3  2  0.3333  0.6667  0.5545  1
]