data_[Zr12Ge12Ru12]
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 [Ima2]
_cell_length_a [7.5358]
_cell_length_b [11.7515]
_cell_length_c [6.8271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [ZrGeRu]
_chemical_formula_sum '[Zr12 Ge12 Ru12]'
_cell_volume [604.5836]
_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
[
  Zr  Zr0  4  0.2500  0.1969  0.2974  1.0
  Zr  Zr1  4  0.2500  0.5017  0.4141  1.0
  Zr  Zr2  4  0.2500  0.7197  0.7719  1.0
  Ge  Ge3  8  0.0048  0.1673  0.9954  1.0
  Ge  Ge4  4  0.2500  0.5253  0.0029  1.0
  Ru  Ru5  8  0.0282  0.1229  0.6200  1.0
  Ru  Ru6  4  0.0000  0.0000  0.2529  1.0
]