data_[U4Al40Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  U  1.3800  1.7500  0.9913
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.0113]
_cell_length_b [10.2975]
_cell_length_c [9.1517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [U(Al5Ir)2]
_chemical_formula_sum '[U4 Al40 Ir8]'
_cell_volume [849.2261]
_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
[
  U  U0  4  0.0000  0.1199  0.7500  1
  Al  Al1  8  0.0000  0.1564  0.1025  1
  Al  Al2  8  0.0000  0.3792  0.5564  1
  Al  Al3  8  0.1486  0.3726  0.2500  1
  Al  Al4  8  0.2154  0.0000  0.0000  1
  Al  Al5  8  0.2293  0.3694  0.7500  1
  Ir  Ir6  8  0.2500  0.2500  0.0000  1
]