data_[Ce4Al4Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Al  1.6100  1.2500  0.6750
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.2015]
_cell_length_b [4.6638]
_cell_length_c [4.9454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeAlRu]
_chemical_formula_sum '[Ce4 Al4 Ru4]'
_cell_volume [248.0023]
_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  0.1277  0.0000  0.3246  1.0
  Al  Al1  4  0.0836  0.5000  0.8142  1.0
  Ru  Ru2  4  0.1878  0.0000  0.8350  1.0
]