data_[Ti8Fe2Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.4036]
_cell_length_b [3.0536]
_cell_length_c [13.1379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ti4FeRu]
_chemical_formula_sum '[Ti8 Fe2 Ru2]'
_cell_volume [176.6659]
_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  2  0.0000  0.0000  0.0766  1
  Ti  Ti1  2  0.0000  0.0000  0.7674  1
  Ti  Ti2  2  0.5000  0.0000  0.2386  1
  Ti  Ti3  2  0.5000  0.0000  0.9192  1
  Fe  Fe4  2  0.0000  0.0000  0.4187  1
  Ru  Ru5  2  0.5000  0.0000  0.5795  1
]