data_[Nd18Ru6O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ru  2.2000  1.3000  0.6610
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.1207]
_cell_length_b [10.1207]
_cell_length_c [9.9478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nd3RuO6]
_chemical_formula_sum '[Nd18 Ru6 O36]'
_cell_volume [882.4257]
_cell_formula_units_Z [6]
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
[
  Nd  Nd0  18  0.0481  0.7810  0.6679  1.0
  Ru  Ru1  3  0.0000  0.0000  0.0000  1.0
  Ru  Ru2  3  0.0000  0.0000  0.5000  1.0
  O  O3  18  0.0333  0.8264  0.4074  1.0
  O  O4  18  0.0421  0.8467  0.8971  1.0
]