data_[Au2S2I6]
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 [7.2859]
_cell_length_b [8.6503]
_cell_length_c [8.7801]
_cell_angle_alpha [113.7093]
_cell_angle_beta [113.0431]
_cell_angle_gamma [92.8596]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AuSI3]
_chemical_formula_sum '[Au2 S2 I6]'
_cell_volume [451.9079]
_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  2  0.0046  0.1387  0.8641  1.0
  S  S1  2  0.1411  0.5563  0.5723  1.0
  I  I2  2  0.2458  0.8199  0.4278  1.0
  I  I3  2  0.2728  0.3865  0.8837  1.0
  I  I4  2  0.2791  0.1081  0.1635  1.0
]