data_[Sm3Si18Ir36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.2004]
_cell_length_b [11.2004]
_cell_length_c [8.2074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sm(SiIr2)6]
_chemical_formula_sum '[Sm3 Si18 Ir36]'
_cell_volume [891.6747]
_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
[
  Sm  Sm0  3  0.0000  0.0000  0.0000  1
  Si  Si1  18  0.0401  0.5200  0.2738  1
  Ir  Ir2  18  0.0000  0.3677  0.5000  1
  Ir  Ir3  18  0.0822  0.1643  0.3487  1
]