data_[Zr2Ge6Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ge  2.0100  1.2500  0.7700
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.2583]
_cell_length_b [4.2583]
_cell_length_c [10.1682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [ZrGe3Ru]
_chemical_formula_sum '[Zr2 Ge6 Ru2]'
_cell_volume [184.3797]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.5632  1
  Ge  Ge1  4  0.0000  0.5000  0.3459  1
  Ge  Ge2  2  0.0000  0.0000  0.0096  1
  Ru  Ru3  2  0.0000  0.0000  0.2392  1
]