data_[Sc6Ir4Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5501]
_cell_length_b [4.5501]
_cell_length_c [11.1467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sc3Ir2Ru]
_chemical_formula_sum '[Sc6 Ir4 Ru2]'
_cell_volume [199.8599]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.2519  1
  Sc  Sc1  2  0.3333  0.6667  0.4171  1
  Sc  Sc2  2  0.3333  0.6667  0.9151  1
  Ir  Ir3  2  0.3333  0.6667  0.1664  1
  Ru  Ru4  2  0.3333  0.6667  0.6674  1
  Ir  Ir5  1  0.0000  0.0000  0.0000  1
  Ir  Ir6  1  0.0000  0.0000  0.5000  1
]