data_[Ti1Si4Ru5]
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 [P4/mmm]
_cell_length_a [2.9630]
_cell_length_b [2.9630]
_cell_length_c [14.8613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TiSi4Ru5]
_chemical_formula_sum '[Ti1 Si4 Ru5]'
_cell_volume [130.4761]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Si  Si1  2  0.0000  0.0000  0.2031  1
  Si  Si2  2  0.0000  0.0000  0.4014  1
  Ru  Ru3  2  0.5000  0.5000  0.1086  1
  Ru  Ru4  2  0.5000  0.5000  0.3037  1
  Ru  Ru5  1  0.5000  0.5000  0.5000  1
]