data_[Au1S6I2]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7461]
_cell_length_b [7.7808]
_cell_length_c [8.1004]
_cell_angle_alpha [63.5839]
_cell_angle_beta [84.1453]
_cell_angle_gamma [84.2709]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Au(S3I)2]
_chemical_formula_sum '[Au1 S6 I2]'
_cell_volume [266.0046]
_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  0.0608  0.5108  0.7286  1.0
  S  S2  2  0.1192  0.2566  0.4855  1.0
  S  S3  2  0.1247  0.7173  0.2883  1.0
  I  I4  2  0.4285  0.8423  0.8375  1.0
]