data_[Y12Ru20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3514]
_cell_length_b [13.0152]
_cell_length_c [5.0802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Y3Ru5]
_chemical_formula_sum '[Y12 Ru20]'
_cell_volume [654.0907]
_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
[
  Y  Y0  8  0.2422  0.3317  0.7071  1
  Y  Y1  4  0.0000  0.1068  0.7500  1
  Ru  Ru2  8  0.0414  0.3131  0.0448  1
  Ru  Ru3  8  0.2251  0.4576  0.1810  1
  Ru  Ru4  4  0.0000  0.4809  0.7500  1
]