data_[Ce6Ru2]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6139]
_cell_length_b [3.7242]
_cell_length_c [8.1676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7858]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ce3Ru]
_chemical_formula_sum '[Ce6 Ru2]'
_cell_volume [196.9417]
_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  2  0.0822  0.7500  0.8718  1.0
  Ce  Ce1  2  0.2362  0.7500  0.4530  1.0
  Ce  Ce2  2  0.3985  0.2500  0.1313  1.0
  Ru  Ru3  2  0.2995  0.2500  0.6944  1.0
]