data_[Ti12Si12Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Si  1.9000  1.1000  0.5400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.0858]
_cell_length_b [11.2175]
_cell_length_c [6.4989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [TiSiRu]
_chemical_formula_sum '[Ti12 Si12 Ru12]'
_cell_volume [516.5637]
_cell_formula_units_Z [12]
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
[
  Ti  Ti0  4  0.2500  0.0041  0.0836  1.0
  Ti  Ti1  4  0.2500  0.2233  0.7301  1.0
  Ti  Ti2  4  0.2500  0.6955  0.2043  1.0
  Si  Si3  8  0.0069  0.6676  0.5052  1.0
  Si  Si4  4  0.2500  0.0311  0.4929  1.0
  Ru  Ru5  8  0.0351  0.6265  0.8765  1.0
  Ru  Ru6  4  0.0000  0.0000  0.7545  1.0
]