data_[Au1S6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6667]
_cell_length_b [7.5668]
_cell_length_c [7.9727]
_cell_angle_alpha [65.4408]
_cell_angle_beta [84.2281]
_cell_angle_gamma [85.1227]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Au(S3Br)2]
_chemical_formula_sum '[Au1 S6 Br2]'
_cell_volume [254.4711]
_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  1  0.0000  0.0000  0.0000  1.0
  S  S1  2  0.0497  0.5186  0.7308  1.0
  S  S2  2  0.1194  0.2519  0.4880  1.0
  S  S3  2  0.1357  0.7163  0.2905  1.0
  Br  Br4  2  0.3938  0.8549  0.8387  1.0
]