data_[Ge12Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P-4c2]
_cell_length_a [5.7869]
_cell_length_b [5.7869]
_cell_length_c [9.3546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [116]
_chemical_formula_structural [Ge3Ru2]
_chemical_formula_sum '[Ge12 Ru8]'
_cell_volume [313.2660]
_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
[
  Ge  Ge0  8  0.2190  0.3475  0.0849  1.0
  Ge  Ge1  4  0.1746  0.1746  0.7500  1.0
  Ru  Ru2  4  0.0000  0.5000  0.3764  1.0
  Ru  Ru3  2  0.0000  0.0000  0.0000  1.0
  Ru  Ru4  2  0.5000  0.5000  0.2500  1.0
]