data_[Tl8Ir8]
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 [P4/m]
_cell_length_a [11.0626]
_cell_length_b [11.0626]
_cell_length_c [2.9232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [TlIr]
_chemical_formula_sum '[Tl8 Ir8]'
_cell_volume [357.7396]
_cell_formula_units_Z [8]
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  0.0813  0.7988  0.0000  1
  Tl  Tl1  4  0.2672  0.5651  0.5000  1
  Ir  Ir2  4  0.0443  0.4001  0.5000  1
  Ir  Ir3  4  0.2300  0.3473  0.0000  1
]