data_[Ce4Sm8Ir8]
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 [12.7233]
_cell_length_b [4.0028]
_cell_length_c [11.4605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8679]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce(SmIr)2]
_chemical_formula_sum '[Ce4 Sm8 Ir8]'
_cell_volume [495.6965]
_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  0.1988  0.0000  0.3562  1.0
  Sm  Sm1  4  0.0427  0.5000  0.6925  1.0
  Sm  Sm2  4  0.1672  0.5000  0.0779  1.0
  Ir  Ir3  4  0.0139  0.0000  0.8836  1.0
  Ir  Ir4  4  0.1310  0.0000  0.5660  1.0
]