data_[Sn12Te6Au6S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8645]
_cell_length_b [7.8645]
_cell_length_c [20.9944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sn2TeAuS3]
_chemical_formula_sum '[Sn12 Te6 Au6 S18]'
_cell_volume [1124.5496]
_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  9  0.0000  0.5000  0.5000  1
  Sn  Sn1  3  0.0000  0.0000  0.0000  1
  Te  Te2  6  0.0000  0.0000  0.2562  1
  Au  Au3  6  0.0000  0.0000  0.4278  1
  S  S4  18  0.0236  0.5118  0.7639  1
]