data_[Ce12Er4Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Er  1.2400  1.7500  1.0300
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3332]
_cell_length_b [10.8470]
_cell_length_c [7.2997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3ErRu3]
_chemical_formula_sum '[Ce12 Er4 Ru12]'
_cell_volume [659.7894]
_cell_formula_units_Z [4]
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  0.1812  0.5000  1.0
  Ce  Ce1  4  0.0000  0.2560  0.0000  1.0
  Ce  Ce2  4  0.1298  0.5000  0.6421  1.0
  Er  Er3  4  0.2319  0.0000  0.8669  1.0
  Ru  Ru4  8  0.1898  0.2580  0.2651  1.0
  Ru  Ru5  4  0.1031  0.0000  0.2213  1.0
]