data_[Sc9Ti3Ag9S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  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 [7.3970]
_cell_length_b [7.3970]
_cell_length_c [19.4225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sc3TiAg3S8]
_chemical_formula_sum '[Sc9 Ti3 Ag9 S24]'
_cell_volume [920.3255]
_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
[
  Sc  Sc0  9  0.0000  0.5000  0.5000  1
  Ti  Ti1  3  0.0000  0.0000  0.5000  1
  Ag  Ag2  9  0.0000  0.5000  0.0000  1
  S  S3  18  0.0130  0.5065  0.2385  1
  S  S4  6  0.0000  0.0000  0.2420  1
]