data_[Na2Tl4Ir2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [7.4741]
_cell_length_b [10.8820]
_cell_length_c [8.0638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [NaTl2IrBr6]
_chemical_formula_sum '[Na2 Tl4 Ir2 Br12]'
_cell_volume [655.8481]
_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
[
  Na  Na0  2  0.0000  0.5000  0.2894  1.0
  Tl  Tl1  4  0.0000  0.2881  0.7936  1.0
  Ir  Ir2  2  0.0000  0.0000  0.2226  1.0
  Br  Br3  4  0.0000  0.2312  0.2165  1.0
  Br  Br4  4  0.2393  0.0000  0.0026  1.0
  Br  Br5  4  0.2406  0.0000  0.4396  1.0
]