data_[Ag18As6S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [11.6518]
_cell_length_b [11.6518]
_cell_length_c [8.6965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ag3AsS3]
_chemical_formula_sum '[Ag18 As6 S18]'
_cell_volume [1022.4976]
_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
[
  Ag  Ag0  18  0.1323  0.3564  0.8996  1.0
  As  As1  6  0.0000  0.0000  0.0869  1.0
  S  S2  18  0.1939  0.7308  0.1441  1.0
]