data_[Sm12Si12Ir4]
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 [C2/m]
_cell_length_a [10.7779]
_cell_length_b [4.3065]
_cell_length_c [13.9257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm3Si3Ir]
_chemical_formula_sum '[Sm12 Si12 Ir4]'
_cell_volume [606.7712]
_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  4  0.0261  0.5000  0.3786  1
  Sm  Sm1  4  0.1043  0.5000  0.9219  1
  Sm  Sm2  4  0.2458  0.5000  0.2294  1
  Si  Si3  4  0.0447  0.0000  0.2317  1
  Si  Si4  4  0.1055  0.0000  0.0734  1
  Si  Si5  4  0.1518  0.0000  0.5390  1
  Ir  Ir6  4  0.2482  0.0000  0.3923  1
]