data_[Ca3Ce6Ir27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ce  1.1200  1.8500  1.0800
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3313]
_cell_length_b [5.3313]
_cell_length_c [26.4966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaCe2Ir9]
_chemical_formula_sum '[Ca3 Ce6 Ir27]'
_cell_volume [652.2097]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.0000  1.0
  Ce  Ce1  6  0.0000  0.0000  0.1375  1.0
  Ir  Ir2  18  0.0005  0.5002  0.0820  1.0
  Ir  Ir3  6  0.0000  0.0000  0.3323  1.0
  Ir  Ir4  3  -0.0000  -0.0000  0.5000  1.0
]