data_[Au6S2I2]
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 [4.8515]
_cell_length_b [5.8399]
_cell_length_c [11.8299]
_cell_angle_alpha [86.9379]
_cell_angle_beta [88.4691]
_cell_angle_gamma [78.9810]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Au3SI]
_chemical_formula_sum '[Au6 S2 I2]'
_cell_volume [328.4745]
_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  1  0.2068  0.6706  0.3686  1.0
  Au  Au1  1  0.5852  0.6309  0.1111  1.0
  Au  Au2  1  0.6166  0.2193  0.3568  1.0
  Au  Au3  1  0.6287  0.1149  0.1206  1.0
  Au  Au4  1  0.6480  0.1359  0.8695  1.0
  Au  Au5  1  0.6482  0.6466  0.8645  1.0
  S  S6  1  0.3003  0.4139  0.2191  1.0
  S  S7  1  0.8896  0.8375  0.9964  1.0
  I  I8  1  0.4038  0.4413  0.7132  1.0
  I  I9  1  0.9727  0.9889  0.5052  1.0
]