data_[Tl4Cu8Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.5520]
_cell_length_b [5.9395]
_cell_length_c [4.6311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlCu2Ir]
_chemical_formula_sum '[Tl4 Cu8 Ir4]'
_cell_volume [249.8579]
_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  0.1367  0.5000  0.0309  1
  Tl  Tl1  2  0.4052  0.5000  0.5996  1
  Cu  Cu2  4  0.1502  0.2222  0.5575  1
  Cu  Cu3  2  0.1477  0.0000  0.0878  1
  Cu  Cu4  2  0.3807  0.0000  0.5622  1
  Ir  Ir5  4  0.3887  0.2295  0.0823  1
]