data_[Ti12Al2Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5407]
_cell_length_b [9.0181]
_cell_length_c [5.2763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9694]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti6AlRu]
_chemical_formula_sum '[Ti12 Al2 Ru2]'
_cell_volume [260.4165]
_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
[
  Ti  Ti0  8  0.1306  0.2262  0.7466  1.0
  Ti  Ti1  4  0.2430  0.0000  0.4447  1.0
  Al  Al2  2  0.0000  0.5000  0.0000  1.0
  Ru  Ru3  2  0.0000  0.0000  0.0000  1.0
]