data_[Fe9Si12Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.4303]
_cell_length_b [6.4303]
_cell_length_c [7.9010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Fe3Si4Ir]
_chemical_formula_sum '[Fe9 Si12 Ir3]'
_cell_volume [282.9280]
_cell_formula_units_Z [3]
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  9  0.0165  0.2564  0.6196  1.0
  Si  Si1  9  0.1047  0.7018  0.0589  1.0
  Si  Si2  3  0.0000  0.0000  0.8299  1.0
  Ir  Ir3  3  0.0000  0.0000  0.1346  1.0
]