data_[Ca16Cd2Ir4]
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]
_cell_length_a [9.2238]
_cell_length_b [13.6773]
_cell_length_c [6.7602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca8CdIr2]
_chemical_formula_sum '[Ca16 Cd2 Ir4]'
_cell_volume [696.6395]
_cell_formula_units_Z [2]
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  4  0.1033  0.5401  0.3103  1
  Ca  Ca1  4  0.1568  0.9063  0.9091  1
  Ca  Ca2  4  0.2031  0.1802  0.0180  1
  Ca  Ca3  4  0.2120  0.2908  0.5099  1
  Cd  Cd4  2  0.0000  0.0802  0.5000  1
  Ir  Ir5  2  0.0000  0.3568  0.0000  1
  Ir  Ir6  2  0.0000  0.7297  0.0000  1
]