data_[Al2Tl2Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.9824]
_cell_length_b [3.0135]
_cell_length_c [4.6582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [AlTlIr2]
_chemical_formula_sum '[Al2 Tl2 Ir4]'
_cell_volume [132.4157]
_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
[
  Al  Al0  2  0.2346  0.5000  0.1733  1
  Tl  Tl1  2  0.0080  0.5000  0.5723  1
  Ir  Ir2  2  0.0001  0.0000  0.0760  1
  Ir  Ir3  2  0.2574  0.0000  0.6784  1
]