data_[Si21Ru18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.8546]
_cell_length_b [4.8546]
_cell_length_c [25.5424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Si7Ru6]
_chemical_formula_sum '[Si21 Ru18]'
_cell_volume [521.3127]
_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
[
  Si  Si0  18  0.0001  0.5001  0.0824  1
  Si  Si1  3  -0.0000  -0.0000  0.5000  1
  Ru  Ru2  6  0.0000  0.0000  0.0558  1
  Ru  Ru3  6  0.0000  0.0000  0.1727  1
  Ru  Ru4  6  0.0000  0.0000  0.3301  1
]