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 [P2_1/c]
_cell_length_a [5.8730]
_cell_length_b [4.5274]
_cell_length_c [7.0854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4834]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ScH3Ru]
_chemical_formula_sum '[Sc4 H12 Ru4]'
_cell_volume [178.6792]
_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  0.2076  0.2408  0.1728  1.0
  H  H1  4  0.1062  0.0036  0.3937  1.0
  H  H2  4  0.2629  0.7454  0.1880  1.0
  Ru  Ru3  4  0.3261  0.7496  0.9553  1.0
  H  H4  4  0.3603  0.1368  0.9611  1.0
]