data_[Au2I3Br2]
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 [P-1]
_cell_length_a [4.0532]
_cell_length_b [6.3838]
_cell_length_c [10.0601]
_cell_angle_alpha [97.4429]
_cell_angle_beta [90.8665]
_cell_angle_gamma [92.3818]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Au2I3Br2]
_chemical_formula_sum '[Au2 I3 Br2]'
_cell_volume [257.8336]
_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
[
  Au  Au0  2  0.4852  0.8771  0.1894  1
  I  I1  2  0.0301  0.3766  0.7438  1
  I  I2  1  0.0000  0.0000  0.0000  1
  Br  Br3  2  0.4891  0.7421  0.6645  1
]