data_[Au3S1I1]
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 [P1]
_cell_length_a [4.6601]
_cell_length_b [5.3453]
_cell_length_c [6.4918]
_cell_angle_alpha [78.7650]
_cell_angle_beta [76.6996]
_cell_angle_gamma [70.1459]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Au3SI]
_chemical_formula_sum '[Au3 S1 I1]'
_cell_volume [146.8070]
_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  0.1738  0.4280  0.9209  1
  Au  Au1  1  0.6298  0.7004  0.7343  1
  Au  Au2  1  0.9669  0.9791  0.8954  1
  S  S3  1  0.4357  0.9670  0.0186  1
  I  I4  1  0.8619  0.3914  0.4308  1
]