data_[Sm2Pu8Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Pu  1.2800  1.7500  0.9675
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [8.9893]
_cell_length_b [8.9893]
_cell_length_c [5.5514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sm(PuIr)4]
_chemical_formula_sum '[Sm2 Pu8 Ir8]'
_cell_volume [448.5992]
_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
[
  Sm  Sm0  2  0.0000  0.0000  0.0000  1
  Pu  Pu1  8  0.1033  0.6882  0.5000  1
  Ir  Ir2  8  0.1146  0.6953  0.0000  1
]