data_[Ti4Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.0434]
_cell_length_b [5.0972]
_cell_length_c [4.6784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [TiRu]
_chemical_formula_sum '[Ti4 Ru4]'
_cell_volume [120.2681]
_cell_formula_units_Z [4]
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  0.3398  0.0855  0.2500  1
  Ru  Ru1  4  0.1689  0.5936  0.2500  1
]