data_[Cs3Sc3Tl6I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6572]
_cell_length_b [8.6572]
_cell_length_c [22.9199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CsSc(TlI3)2]
_chemical_formula_sum '[Cs3 Sc3 Tl6 I18]'
_cell_volume [1487.6427]
_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  0.1858  1
  Sc  Sc1  3  0.0000  0.0000  0.6720  1
  Tl  Tl2  3  0.0000  0.0000  0.4776  1
  Tl  Tl3  3  0.0000  0.0000  0.9955  1
  I  I4  9  0.0078  0.2824  0.7428  1
  I  I5  9  0.0261  0.7453  0.5934  1
]