data_[Au6I4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [19.9559]
_cell_length_b [21.8144]
_cell_length_c [3.6660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Au3I2Br3]
_chemical_formula_sum '[Au6 I4 Br6]'
_cell_volume [1595.9007]
_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
[
  Au  Au0  4  0.4260  0.1741  0.2685  1
  Au  Au1  2  0.5000  0.2929  0.2499  1
  I  I2  4  0.3819  0.4413  0.7554  1
  Br  Br3  4  0.3758  0.2784  0.2525  1
  Br  Br4  2  0.5000  0.0822  0.2825  1
]