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 [P2_1]
_cell_length_a [4.6502]
_cell_length_b [7.3874]
_cell_length_c [8.7350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Au3SI]
_chemical_formula_sum '[Au6 S2 I2]'
_cell_volume [299.5744]
_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  0.0051  0.7340  0.0236  1.0
  Au  Au1  2  0.0133  0.0627  0.6567  1.0
  Au  Au2  2  0.4993  0.2283  0.5042  1.0
  S  S3  2  0.4861  0.4727  0.3321  1.0
  I  I4  2  0.2626  0.5022  0.8536  1.0
]