data_[Ti4Ge4Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ge  2.0100  1.2500  0.7700
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9026]
_cell_length_b [4.4377]
_cell_length_c [5.6151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5185]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiGeRu]
_chemical_formula_sum '[Ti4 Ge4 Ru4]'
_cell_volume [191.4595]
_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  0.1379  0.0000  0.8301  1
  Ge  Ge1  4  0.0535  0.5000  0.2930  1
  Ru  Ru2  4  0.2119  0.0000  0.3019  1
]