data_[Sc4H16Ru4]
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 [5.0813]
_cell_length_b [8.3839]
_cell_length_c [5.5578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ScH4Ru]
_chemical_formula_sum '[Sc4 H16 Ru4]'
_cell_volume [215.9149]
_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  0.3719  0.7500  1.0
  H  H1  8  0.0080  0.1373  0.0370  1.0
  H  H2  8  0.1423  0.4191  0.1501  1.0
  Ru  Ru3  4  0.0000  0.0506  0.7500  1.0
]