data_[Ti12Ge12Ru12]
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 [Ima2]
_cell_length_a [7.2428]
_cell_length_b [11.4579]
_cell_length_c [6.6163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [TiGeRu]
_chemical_formula_sum '[Ti12 Ge12 Ru12]'
_cell_volume [549.0707]
_cell_formula_units_Z [12]
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  0.2500  0.0016  0.4159  1.0
  Ti  Ti1  4  0.2500  0.2227  0.7709  1.0
  Ti  Ti2  4  0.2500  0.6952  0.2990  1.0
  Ge  Ge3  8  0.0039  0.6676  0.9951  1.0
  Ge  Ge4  4  0.2500  0.0318  0.0056  1.0
  Ru  Ru5  8  0.0384  0.6269  0.6228  1.0
  Ru  Ru6  4  0.0000  0.0000  0.7439  1.0
]