data_[Tl4Ir20]
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
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.4747]
_cell_length_b [6.3951]
_cell_length_c [11.4961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [TlIr5]
_chemical_formula_sum '[Tl4 Ir20]'
_cell_volume [402.4930]
_cell_formula_units_Z [4]
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  2  0.0000  0.1622  0.0460  1
  Tl  Tl1  2  0.5000  0.1060  0.3187  1
  Ir  Ir2  4  0.2515  0.2006  0.6188  1
  Ir  Ir3  4  0.2541  0.2881  0.8449  1
  Ir  Ir4  2  0.0000  0.0649  0.2893  1
  Ir  Ir5  2  0.0000  0.3778  0.4467  1
  Ir  Ir6  2  0.0000  0.4630  0.2170  1
  Ir  Ir7  2  0.5000  0.1432  0.0398  1
  Ir  Ir8  2  0.5000  0.4471  0.4723  1
  Ir  Ir9  2  0.5000  0.4698  0.1945  1
]