data_[Ce16Ir2Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ir  2.2000  1.3500  0.7650
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.9609]
_cell_length_b [4.7143]
_cell_length_c [6.6116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2448]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce8IrAu2]
_chemical_formula_sum '[Ce16 Ir2 Au4]'
_cell_volume [552.5468]
_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
[
  Ce  Ce0  4  0.0106  0.0000  0.2535  1
  Ce  Ce1  4  0.0897  0.5000  0.4429  1
  Ce  Ce2  4  0.1584  0.5000  0.9903  1
  Ce  Ce3  4  0.2190  0.0000  0.2324  1
  Ir  Ir4  2  0.0000  0.5000  0.0000  1
  Au  Au5  4  0.1668  0.0000  0.6828  1
]