data_[Ca16Cd4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1225]
_cell_length_b [13.6252]
_cell_length_c [6.2443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca4CdIr]
_chemical_formula_sum '[Ca16 Cd4 Ir4]'
_cell_volume [722.8704]
_cell_formula_units_Z [4]
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  8  0.1079  0.1672  0.0594  1
  Ca  Ca1  8  0.2217  0.4274  0.3563  1
  Cd  Cd2  4  0.0000  0.3718  0.7500  1
  Ir  Ir3  4  0.0000  0.0005  0.2500  1
]