data_[Sm20Ir8I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ir  2.2000  1.3500  0.7650
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.8507]
_cell_length_b [7.9937]
_cell_length_c [8.0024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Sm5(IrI)2]
_chemical_formula_sum '[Sm20 Ir8 I8]'
_cell_volume [1077.9237]
_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
[
  Sm  Sm0  16  0.1061  0.1544  0.6550  1
  Sm  Sm1  4  0.0000  0.0000  0.0000  1
  Ir  Ir2  8  0.0000  0.1434  0.3587  1
  I  I3  8  0.2127  0.0000  0.0000  1
]