data_[Ce8Sc4Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sc  1.3600  1.6000  0.8850
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0684]
_cell_length_b [8.1311]
_cell_length_c [5.8218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ce2ScRu2]
_chemical_formula_sum '[Ce8 Sc4 Ru8]'
_cell_volume [423.6612]
_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  0.0909  0.1678  0.8785  1
  Ce  Ce1  4  0.2673  0.6971  0.4380  1
  Sc  Sc2  4  0.3973  0.1215  0.6302  1
  Ru  Ru3  4  0.1354  0.5292  0.8926  1
  Ru  Ru4  4  0.3754  0.0528  0.1301  1
]