data_[Sc4Nb8B8Ru20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Nb  1.6000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [13.3902]
_cell_length_b [13.4271]
_cell_length_c [3.0559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [ScNb2B2Ru5]
_chemical_formula_sum '[Sc4 Nb8 B8 Ru20]'
_cell_volume [549.4210]
_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  0.1746  0.0000  0.0000  1.0
  Nb  Nb1  4  0.0000  0.3235  0.0000  1.0
  Nb  Nb2  4  0.2500  0.2500  0.0000  1.0
  B  B3  4  0.0000  0.1195  0.0000  1.0
  B  B4  4  0.1225  0.5000  0.0000  1.0
  Ru  Ru5  8  0.1036  0.1801  0.5000  1.0
  Ru  Ru6  8  0.1730  0.3930  0.5000  1.0
  Ru  Ru7  2  0.0000  0.0000  0.5000  1.0
  Ru  Ru8  2  0.0000  0.5000  0.5000  1.0
]