data_[Ce6Sc3Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sc  1.3600  1.6000  0.8850
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8265]
_cell_length_b [3.8265]
_cell_length_c [26.1619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ce2ScIr]
_chemical_formula_sum '[Ce6 Sc3 Ir3]'
_cell_volume [331.7408]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.7318  1
  Ce  Ce1  3  0.0000  0.0000  0.9347  1
  Sc  Sc2  3  0.0000  0.0000  0.5004  1
  Ir  Ir3  3  0.0000  0.0000  0.3331  1
]