data_[Sc20Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.3658]
_cell_length_b [10.2568]
_cell_length_c [5.8266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9392]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc5Ru3]
_chemical_formula_sum '[Sc20 Ru12]'
_cell_volume [610.8137]
_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  8  0.0812  0.2114  0.0634  1.0
  Sc  Sc1  8  0.2104  0.0726  0.6993  1.0
  Sc  Sc2  4  0.0000  0.4953  0.7500  1.0
  Ru  Ru3  8  0.1568  0.3362  0.5874  1.0
  Ru  Ru4  4  0.0000  0.0049  0.2500  1.0
]