data_[Sc9Ti3Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4954]
_cell_length_b [4.4954]
_cell_length_c [21.9787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sc3TiRu4]
_chemical_formula_sum '[Sc9 Ti3 Ru12]'
_cell_volume [384.6523]
_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  0.2503  1
  Sc  Sc1  3  -0.0000  -0.0000  0.5000  1
  Ti  Ti2  3  0.0000  0.0000  0.0000  1
  Ru  Ru3  6  0.0000  0.0000  0.1215  1
  Ru  Ru4  6  0.0000  0.0000  0.3722  1
]