data_[Ca12Cd4Ir2]
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 [P2_1/c]
_cell_length_a [6.7020]
_cell_length_b [8.4582]
_cell_length_c [12.3320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8168]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca6Cd2Ir]
_chemical_formula_sum '[Ca12 Cd4 Ir2]'
_cell_volume [594.0187]
_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  0.1376  0.0277  0.2490  1
  Ca  Ca1  4  0.2008  0.6674  0.0512  1
  Ca  Ca2  4  0.4137  0.1929  0.0516  1
  Cd  Cd3  4  0.3378  0.1115  0.7570  1
  Ir  Ir4  2  0.5000  0.0000  0.5000  1
]