data_[Fe4Ir2I16]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7719]
_cell_length_b [9.3660]
_cell_length_c [6.8840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe2IrI8]
_chemical_formula_sum '[Fe4 Ir2 I16]'
_cell_volume [951.6118]
_cell_formula_units_Z [2]
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  4  0.1626  0.0000  0.4282  1
  Ir  Ir1  2  0.0000  0.0000  0.0000  1
  I  I2  8  0.0743  0.2018  0.2383  1
  I  I3  4  0.1558  0.0000  0.8033  1
  I  I4  4  0.1704  0.5000  0.6287  1
]