data_[Tl4Ir2Cl16]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1960]
_cell_length_b [9.3293]
_cell_length_c [6.4499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2IrCl8]
_chemical_formula_sum '[Tl4 Ir2 Cl16]'
_cell_volume [661.7232]
_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  0.1726  0.5000  0.9814  1
  Ir  Ir1  2  0.0000  0.0000  0.0000  1
  Cl  Cl2  8  0.1097  0.1703  0.8442  1
  Cl  Cl3  4  0.0576  0.5000  0.3026  1
  Cl  Cl4  4  0.1615  0.0000  0.2880  1
]