data_[Fe4Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.8253]
_cell_length_b [2.7324]
_cell_length_c [6.3888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [FeIr2]
_chemical_formula_sum '[Fe4 Ir8]'
_cell_volume [166.3594]
_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
[
  Fe  Fe0  2  0.3344  0.0000  0.6726  1.0
  Fe  Fe1  2  0.4993  0.5000  0.9947  1.0
  Ir  Ir2  2  0.1106  0.5000  0.7249  1.0
  Ir  Ir3  2  0.1657  0.5000  0.3317  1.0
  Ir  Ir4  2  0.2795  0.0000  0.0509  1.0
  Ir  Ir5  2  0.4438  0.5000  0.3918  1.0
]