data_[Cs2Tl4Ir2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.4497]
_cell_length_b [11.4814]
_cell_length_c [9.7532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [CsTl2IrBr6]
_chemical_formula_sum '[Cs2 Tl4 Ir2 Br12]'
_cell_volume [834.2321]
_cell_formula_units_Z [2]
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
[
  Cs  Cs0  2  0.0000  0.5000  0.3403  1.0
  Tl  Tl1  4  0.0000  0.3124  0.8478  1.0
  Ir  Ir2  2  0.0000  0.0000  0.1729  1.0
  Br  Br3  4  0.0000  0.2195  0.1728  1.0
  Br  Br4  4  0.2387  0.0000  0.9892  1.0
  Br  Br5  4  0.2414  0.0000  0.3523  1.0
]