data_[Ce12Ru2Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ru  2.2000  1.3000  0.6610
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.7020]
_cell_length_b [15.3247]
_cell_length_c [8.1310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ce6RuAu2]
_chemical_formula_sum '[Ce12 Ru2 Au4]'
_cell_volume [461.2892]
_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  0.0000  0.1239  0.8827  1.0
  Ce  Ce1  4  0.5000  0.1919  0.2182  1.0
  Ce  Ce2  2  0.0000  0.0000  0.2556  1.0
  Ce  Ce3  2  0.5000  0.0000  0.5541  1.0
  Ru  Ru4  2  0.5000  0.0000  0.9529  1.0
  Au  Au5  4  0.0000  0.1715  0.5178  1.0
]