data_[Mo18Ru21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0600]
_cell_length_b [5.0600]
_cell_length_c [26.5450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mo6Ru7]
_chemical_formula_sum '[Mo18 Ru21]'
_cell_volume [588.5923]
_cell_formula_units_Z [3]
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
[
  Mo  Mo0  6  0.0000  0.0000  0.1636  1
  Mo  Mo1  6  0.0000  0.0000  0.3514  1
  Mo  Mo2  6  0.0000  0.0000  0.4533  1
  Ru  Ru3  18  0.0079  0.5040  0.4116  1
  Ru  Ru4  3  0.0000  0.0000  0.0000  1
]