data_[Sc12Ni6Ru3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4775]
_cell_length_b [4.4775]
_cell_length_c [21.8699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sc4Ni2Ru]
_chemical_formula_sum '[Sc12 Ni6 Ru3]'
_cell_volume [379.7132]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.1253  1
  Sc  Sc1  6  0.0000  0.0000  0.3771  1
  Ni  Ni2  6  0.0000  0.0000  0.2526  1
  Ru  Ru3  3  0.0000  0.0000  0.0000  1
]