data_[Tl18Ag9I27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [R-3]
_cell_length_a [10.7556]
_cell_length_b [10.7556]
_cell_length_c [20.1469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl2AgI3]
_chemical_formula_sum '[Tl18 Ag9 I27]'
_cell_volume [2018.3902]
_cell_formula_units_Z [9]
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
[
  Tl  Tl0  18  0.0350  0.4040  0.0767  1.0
  Ag  Ag1  6  0.0000  0.0000  0.1564  1.0
  Ag  Ag2  3  0.0000  0.0000  0.0000  1.0
  I  I3  18  0.0002  0.7590  0.0897  1.0
  I  I4  6  0.0000  0.0000  0.2953  1.0
  I  I5  3  -0.0000  0.0000  0.5000  1.0
]