data_[Cd2Ir34]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7093]
_cell_length_b [5.4470]
_cell_length_c [33.3371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CdIr17]
_chemical_formula_sum '[Cd2 Ir34]'
_cell_volume [855.1403]
_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
[
  Cd  Cd0  2  0.3330  0.2500  0.7069  1
  Ir  Ir1  4  0.1666  0.0002  0.2669  1
  Ir  Ir2  4  0.1667  0.0005  0.0674  1
  Ir  Ir3  4  0.1669  0.0000  0.8653  1
  Ir  Ir4  4  0.4990  0.0032  0.7987  1
  Ir  Ir5  2  0.0002  0.2500  0.9999  1
  Ir  Ir6  2  0.0008  0.7500  0.7982  1
  Ir  Ir7  2  0.0022  0.2500  0.7978  1
  Ir  Ir8  2  0.3312  0.2500  0.1343  1
  Ir  Ir9  2  0.3320  0.7500  0.7333  1
  Ir  Ir10  2  0.3331  0.2500  0.9324  1
  Ir  Ir11  2  0.3337  0.7500  0.9331  1
  Ir  Ir12  2  0.3343  0.7500  0.1346  1
  Ir  Ir13  2  0.5000  0.0000  0.0000  1
]