data_[Ba3Sc3Tl6I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [8.5553]
_cell_length_b [8.5553]
_cell_length_c [22.2171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [BaSc(TlI3)2]
_chemical_formula_sum '[Ba3 Sc3 Tl6 I18]'
_cell_volume [1408.2878]
_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
[
  Ba  Ba0  3  0.0000  0.0000  0.1787  1
  Sc  Sc1  3  0.0000  0.0000  0.6762  1
  Tl  Tl2  3  0.0000  0.0000  0.4751  1
  Tl  Tl3  3  0.0000  0.0000  0.9793  1
  I  I4  9  0.0178  0.4001  0.4160  1
  I  I5  9  0.0722  0.7007  0.2605  1
]