data_[Fe16B16Ir16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [8.5586]
_cell_length_b [9.9152]
_cell_length_c [6.6066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [FeBIr]
_chemical_formula_sum '[Fe16 B16 Ir16]'
_cell_volume [560.6404]
_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
[
  Fe  Fe0  16  0.0751  0.1132  0.3304  1.0
  B  B1  16  0.0535  0.2213  0.0337  1.0
  Ir  Ir2  16  0.0243  0.1361  0.7471  1.0
]