data_[Ce12Ru10Au2]
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 [C2/m]
_cell_length_a [6.9976]
_cell_length_b [11.3593]
_cell_length_c [7.0870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce6Ru5Au]
_chemical_formula_sum '[Ce12 Ru10 Au2]'
_cell_volume [539.7102]
_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  0.2332  0.3235  0.7258  1
  Ce  Ce1  4  0.2122  0.5000  0.2284  1
  Ru  Ru2  4  0.0000  0.1313  0.5000  1
  Ru  Ru3  4  0.0000  0.3166  0.0000  1
  Ru  Ru4  2  0.0000  0.5000  0.5000  1
  Au  Au5  2  0.0000  0.0000  0.0000  1
]