data_[Ce16Ir4Au2]
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 [8.2150]
_cell_length_b [13.0563]
_cell_length_c [5.5255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce8Ir2Au]
_chemical_formula_sum '[Ce16 Ir4 Au2]'
_cell_volume [566.7582]
_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  8  0.1974  0.1048  0.0724  1.0
  Ce  Ce1  4  0.0000  0.2406  0.5000  1.0
  Ce  Ce2  4  0.0976  0.5000  0.3298  1.0
  Ir  Ir3  4  0.0000  0.2966  0.0000  1.0
  Au  Au4  2  0.0000  0.0000  0.5000  1.0
]