data_[B16Ir16Au16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [9.2875]
_cell_length_b [10.3394]
_cell_length_c [6.8036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [BIrAu]
_chemical_formula_sum '[B16 Ir16 Au16]'
_cell_volume [653.3321]
_cell_formula_units_Z [16]
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
[
  B  B0  16  0.0711  0.2527  0.4998  1.0
  Ir  Ir1  16  0.0018  0.3654  0.7536  1.0
  Au  Au2  16  0.1161  0.3791  0.1355  1.0
]