data_[La9Sc3Tl9S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.3686]
_cell_length_b [8.3686]
_cell_length_c [21.8272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La3ScTl3S8]
_chemical_formula_sum '[La9 Sc3 Tl9 S24]'
_cell_volume [1323.8532]
_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
[
  La  La0  9  0.0000  0.5000  0.0000  1.0
  Sc  Sc1  3  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  9  0.0000  0.5000  0.5000  1.0
  S  S3  18  0.0276  0.5138  0.7327  1.0
  S  S4  6  0.0000  0.0000  0.2627  1.0
]