data_[Sn12Au18S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.5419]
_cell_length_b [6.5419]
_cell_length_c [43.7039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sn2(AuS2)3]
_chemical_formula_sum '[Sn12 Au18 S36]'
_cell_volume [1619.7947]
_cell_formula_units_Z [6]
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
[
  Sn  Sn0  12  0.0000  0.0000  0.1654  1
  Au  Au1  18  0.0000  0.2990  0.2500  1
  S  S2  36  0.0044  0.3456  0.6354  1
]