data_[Tl3Ag6Ir3Br18]
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
  Ir  2.2000  1.3500  0.7650
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.2239]
_cell_length_b [7.2239]
_cell_length_c [19.7517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TlAg2IrBr6]
_chemical_formula_sum '[Tl3 Ag6 Ir3 Br18]'
_cell_volume [892.6485]
_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  3  0.0000  0.0000  0.1872  1.0
  Ag  Ag1  3  0.0000  0.0000  0.0056  1.0
  Ag  Ag2  3  0.0000  0.0000  0.4710  1.0
  Ir  Ir3  3  0.0000  0.0000  0.6683  1.0
  Br  Br4  9  0.0373  0.6238  0.2591  1.0
  Br  Br5  9  0.0477  0.3753  0.4073  1.0
]