data_[Ca18Cu18Ir18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3049]
_cell_length_b [5.3049]
_cell_length_c [39.5744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaCuIr]
_chemical_formula_sum '[Ca18 Cu18 Ir18]'
_cell_volume [964.4812]
_cell_formula_units_Z [18]
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  6  0.0000  0.0000  0.0405  1
  Ca  Ca1  6  0.0000  0.0000  0.1805  1
  Ca  Ca2  6  0.0000  0.0000  0.2665  1
  Cu  Cu3  18  0.0026  0.5013  0.2222  1
  Ir  Ir4  9  0.0000  0.5000  0.0000  1
  Ir  Ir5  6  0.0000  0.0000  0.3895  1
  Ir  Ir6  3  -0.0000  -0.0000  0.5000  1
]