data_[Sc3Tl6Ag3I18]
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 [8.3223]
_cell_length_b [8.3223]
_cell_length_c [21.7465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [ScTl2AgI6]
_chemical_formula_sum '[Sc3 Tl6 Ag3 I18]'
_cell_volume [1304.3967]
_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  0.3275  1.0
  Tl  Tl1  3  0.0000  0.0000  0.0250  1.0
  Tl  Tl2  3  0.0000  0.0000  0.5431  1.0
  Ag  Ag3  3  0.0000  0.0000  0.7423  1.0
  I  I4  9  0.0339  0.6176  0.0835  1.0
  I  I5  9  0.0816  0.3549  0.9244  1.0
]