data_[Cd1B5Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.4602]
_cell_length_b [6.1558]
_cell_length_c [7.7455]
_cell_angle_alpha [76.8584]
_cell_angle_beta [82.9406]
_cell_angle_gamma [84.6275]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdB5Ir6]
_chemical_formula_sum '[Cd1 B5 Ir6]'
_cell_volume [159.0755]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  B  B1  2  0.0526  0.3428  0.7186  1
  B  B2  2  0.4590  0.7418  0.8463  1
  B  B3  1  0.0000  0.0000  0.5000  1
  Ir  Ir4  2  0.0047  0.6979  0.6977  1
  Ir  Ir5  2  0.4289  0.0713  0.6554  1
  Ir  Ir6  2  0.4830  0.6258  0.1308  1
]