data_[Ce4Pr12Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Pr  1.1300  1.8500  1.0600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.8013]
_cell_length_b [4.4093]
_cell_length_c [11.1105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CePr3Ir2]
_chemical_formula_sum '[Ce4 Pr12 Ir8]'
_cell_volume [734.9228]
_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  0.0652  0.5000  0.6596  1.0
  Pr  Pr1  4  0.0568  0.0000  0.2137  1.0
  Pr  Pr2  4  0.1686  0.5000  0.0255  1.0
  Pr  Pr3  4  0.2093  0.0000  0.5967  1.0
  Ir  Ir4  4  0.1166  0.5000  0.4127  1.0
  Ir  Ir5  4  0.1317  0.0000  0.8308  1.0
]