data_[Ce4Sc2Ru6]
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 [P-3m1]
_cell_length_a [4.6641]
_cell_length_b [4.6641]
_cell_length_c [12.2598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ce2ScRu3]
_chemical_formula_sum '[Ce4 Sc2 Ru6]'
_cell_volume [230.9677]
_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  0.3333  0.6667  0.1754  1
  Ce  Ce1  1  0.0000  0.0000  0.0000  1
  Ce  Ce2  1  0.0000  0.0000  0.5000  1
  Sc  Sc3  2  0.3333  0.6667  0.6583  1
  Ru  Ru4  2  0.0000  0.0000  0.2627  1
  Ru  Ru5  2  0.3333  0.6667  0.4209  1
  Ru  Ru6  2  0.3333  0.6667  0.8877  1
]