data_[Sc4H12Ru4]
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 [C222_1]
_cell_length_a [3.3210]
_cell_length_b [11.3936]
_cell_length_c [4.6355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [ScH3Ru]
_chemical_formula_sum '[Sc4 H12 Ru4]'
_cell_volume [175.3959]
_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
[
  Sc  Sc0  4  0.0000  0.1373  0.2500  1.0
  H  H1  8  0.0073  0.3050  0.4976  1.0
  Ru  Ru2  4  0.0000  0.4125  0.2500  1.0
  H  H3  4  0.2282  0.0000  0.0000  1.0
]