data_[Ti12Co2Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Co  1.8800  1.3500  0.7683
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2809]
_cell_length_b [4.2809]
_cell_length_c [13.4704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ti6CoRu]
_chemical_formula_sum '[Ti12 Co2 Ru2]'
_cell_volume [246.8603]
_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  0.0000  0.5000  0.1128  1
  Ti  Ti1  4  0.0000  0.0000  0.2498  1
  Co  Co2  2  0.0000  0.0000  0.5000  1
  Ru  Ru3  2  0.0000  0.0000  0.0000  1
]