data_[Ti3Tl6Ag3I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  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 [8.2705]
_cell_length_b [8.2705]
_cell_length_c [20.7110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TiTl2AgI6]
_chemical_formula_sum '[Ti3 Tl6 Ag3 I18]'
_cell_volume [1226.8720]
_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
[
  Ti  Ti0  3  0.0000  0.0000  0.6718  1
  Tl  Tl1  3  0.0000  0.0000  0.4473  1
  Tl  Tl2  3  0.0000  0.0000  0.9722  1
  Ag  Ag3  3  0.0000  0.0000  0.2619  1
  I  I4  9  0.0266  0.4264  0.4115  1
  I  I5  9  0.0919  0.7203  0.2499  1
]