data_[Zr12Si12Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Si  1.9000  1.1000  0.5400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.4332]
_cell_length_b [11.5913]
_cell_length_c [6.7274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [ZrSiRu]
_chemical_formula_sum '[Zr12 Si12 Ru12]'
_cell_volume [579.6340]
_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  0.1989  0.5449  1.0
  Zr  Zr1  4  0.2500  0.5025  0.6653  1.0
  Zr  Zr2  4  0.2500  0.7182  0.0245  1.0
  Si  Si3  8  0.0051  0.1674  0.2450  1.0
  Si  Si4  4  0.2500  0.5218  0.2544  1.0
  Ru  Ru5  8  0.0237  0.1229  0.8692  1.0
  Ru  Ru6  4  0.0000  0.0000  0.5027  1.0
]