data_[Tl6Ir2Br4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.5074]
_cell_length_b [7.6463]
_cell_length_c [5.0636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0135]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3Ir(BrF3)2]
_chemical_formula_sum '[Tl6 Ir2 Br4 F12]'
_cell_volume [600.3176]
_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
[
  Tl  Tl0  4  0.2500  0.2500  0.5000  1
  Tl  Tl1  2  0.0000  0.5000  0.0000  1
  Ir  Ir2  2  0.0000  0.0000  0.5000  1
  Br  Br3  4  0.2059  0.5000  0.0072  1
  F  F4  8  0.0474  0.1841  0.7222  1
  F  F5  4  0.1108  0.0000  0.3264  1
]