data_[Sc3Tl3Ag6I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.7676]
_cell_length_b [7.7676]
_cell_length_c [21.5028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [ScTl(AgI3)2]
_chemical_formula_sum '[Sc3 Tl3 Ag6 I18]'
_cell_volume [1123.5798]
_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  3  0.0000  0.0000  0.6693  1.0
  Tl  Tl1  3  0.0000  0.0000  0.1856  1.0
  Ag  Ag2  3  0.0000  0.0000  0.0081  1.0
  Ag  Ag3  3  0.0000  0.0000  0.4852  1.0
  I  I4  9  0.0119  0.6114  0.2547  1.0
  I  I5  9  0.0187  0.3448  0.4099  1.0
]