data_[Cs3Ag36S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.3906]
_cell_length_b [11.3906]
_cell_length_c [11.3815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs(Ag2S)6]
_chemical_formula_sum '[Cs3 Ag36 S18]'
_cell_volume [1278.8501]
_cell_formula_units_Z [3]
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
[
  Cs  Cs0  3  0.0000  0.0000  0.0000  1.0
  Ag  Ag1  18  0.0000  0.3192  0.5000  1.0
  Ag  Ag2  18  0.0894  0.9106  0.3287  1.0
  S  S3  18  0.0469  0.5234  0.3401  1.0
]