data_[Au6S8]
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
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [6.5551]
_cell_length_b [22.0000]
_cell_length_c [9.3448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4707]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Au3S4]
_chemical_formula_sum '[Au6 S8]'
_cell_volume [1310.5754]
_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  0.1225  0.4372  0.8425  1
  Au  Au1  1  0.0000  0.3384  0.0000  1
  Au  Au2  1  0.0000  0.6519  0.5000  1
  Au  Au3  1  0.5000  0.3372  0.0000  1
  Au  Au4  1  0.5000  0.6504  0.5000  1
  S  S5  2  0.0668  0.5372  0.8767  1
  S  S6  2  0.1898  0.6488  0.3188  1
  S  S7  2  0.1954  0.3350  0.8126  1
  S  S8  2  0.1959  0.5536  0.2815  1
]