data_[Ce9Ni9Ir18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3335]
_cell_length_b [5.3335]
_cell_length_c [24.8180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CeNiIr2]
_chemical_formula_sum '[Ce9 Ni9 Ir18]'
_cell_volume [611.3862]
_cell_formula_units_Z [9]
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  6  0.0000  0.0000  0.1391  1
  Ce  Ce1  3  0.0000  0.0000  0.0000  1
  Ni  Ni2  6  0.0000  0.0000  0.3335  1
  Ni  Ni3  3  -0.0000  -0.0000  0.5000  1
  Ir  Ir4  18  0.0017  0.5008  0.9183  1
]