data_[K9Sc9Si3S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4524]
_cell_length_b [7.4524]
_cell_length_c [22.4154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K3Sc3SiS8]
_chemical_formula_sum '[K9 Sc9 Si3 S24]'
_cell_volume [1078.1393]
_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
[
  K  K0  9  0.0000  0.5000  0.5000  1.0
  Sc  Sc1  9  0.0000  0.5000  0.0000  1.0
  Si  Si2  3  0.0000  0.0000  0.0000  1.0
  S  S3  18  0.0281  0.5140  0.7263  1.0
  S  S4  6  0.0000  0.0000  0.2696  1.0
]