data_[Ce5Al1Ru6]
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 [P-1]
_cell_length_a [4.3216]
_cell_length_b [7.1734]
_cell_length_c [8.2837]
_cell_angle_alpha [108.4331]
_cell_angle_beta [99.6956]
_cell_angle_gamma [97.0250]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ce5AlRu6]
_chemical_formula_sum '[Ce5 Al1 Ru6]'
_cell_volume [235.8775]
_cell_formula_units_Z [1]
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  2  0.3514  0.3608  0.6616  1
  Ce  Ce1  2  0.3624  0.8603  0.6801  1
  Ce  Ce2  1  0.0000  0.5000  0.0000  1
  Al  Al3  1  0.0000  0.0000  0.0000  1
  Ru  Ru4  2  0.0599  0.9041  0.3135  1
  Ru  Ru5  2  0.1831  0.3569  0.2673  1
  Ru  Ru6  2  0.4456  0.7768  0.0174  1
]