data_[Ce12Sm4Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sm  1.1700  1.8500  1.2290
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3994]
_cell_length_b [4.5532]
_cell_length_c [8.5742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1097]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3SmIr2]
_chemical_formula_sum '[Ce12 Sm4 Ir8]'
_cell_volume [564.7144]
_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
[
  Ce  Ce0  4  0.0666  0.0000  0.4217  1
  Ce  Ce1  4  0.1249  0.5000  0.7039  1
  Ce  Ce2  4  0.2110  0.5000  0.3721  1
  Sm  Sm3  4  0.1115  0.0000  0.0323  1
  Ir  Ir4  4  0.0215  0.5000  0.1878  1
  Ir  Ir5  4  0.2393  0.0000  0.8856  1
]