data_[Sc8H24Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  H  2.2000  0.2500  0.0000
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.5173]
_cell_length_b [8.7158]
_cell_length_c [5.6546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8067]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ScH3Ru]
_chemical_formula_sum '[Sc8 H24 Ru8]'
_cell_volume [354.6611]
_cell_formula_units_Z [8]
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
[
  Sc  Sc0  4  0.0000  0.1024  0.7500  1.0
  Sc  Sc1  4  0.0000  0.3416  0.2500  1.0
  H  H2  8  0.0623  0.1165  0.1254  1.0
  H  H3  8  0.1731  0.4926  0.0694  1.0
  H  H4  8  0.1885  0.2372  0.6156  1.0
  Ru  Ru5  8  0.2030  0.3761  0.8198  1.0
]