data_[Tl18Ag3I24]
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 [10.3491]
_cell_length_b [10.3491]
_cell_length_c [20.0847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl6AgI8]
_chemical_formula_sum '[Tl18 Ag3 I24]'
_cell_volume [1862.9432]
_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
[
  Tl  Tl0  18  0.0168  0.6226  0.9226  1
  Ag  Ag1  3  0.0000  0.0000  0.0000  1
  I  I2  18  0.0064  0.7618  0.0858  1
  I  I3  6  0.0000  0.0000  0.3341  1
]