data_[Ce6P12Ir18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9933]
_cell_length_b [3.9544]
_cell_length_c [9.7232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4897]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeP2Ir3]
_chemical_formula_sum '[Ce6 P12 Ir18]'
_cell_volume [583.1955]
_cell_formula_units_Z [6]
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  0.1546  0.0000  0.6968  1
  Ce  Ce1  2  0.0000  0.0000  0.0000  1
  P  P2  4  0.0393  0.5000  0.7792  1
  P  P3  4  0.1353  0.5000  0.4529  1
  P  P4  4  0.1983  0.0000  0.1273  1
  Ir  Ir5  4  0.0434  0.0000  0.3293  1
  Ir  Ir6  4  0.1248  0.5000  0.2091  1
  Ir  Ir7  4  0.1772  0.5000  0.9570  1
  Ir  Ir8  4  0.2268  0.0000  0.3901  1
  Ir  Ir9  2  0.0000  0.5000  0.5000  1
]