data_[Zr3Nb3Si6Ru6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Nb  1.6000  1.4500  0.8200
  Si  1.9000  1.1000  0.5400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.6231]
_cell_length_b [3.7372]
_cell_length_c [11.2776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ZrNb(SiRu)2]
_chemical_formula_sum '[Zr3 Nb3 Si6 Ru6]'
_cell_volume [279.1307]
_cell_formula_units_Z [3]
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  1  0.2105  0.5000  0.2071  1.0
  Zr  Zr1  1  0.7120  0.5000  0.7087  1.0
  Zr  Zr2  1  0.7129  0.5000  0.2912  1.0
  Nb  Nb3  1  0.0814  0.5000  0.5031  1.0
  Nb  Nb4  1  0.2118  0.5000  0.7939  1.0
  Nb  Nb5  1  0.5737  0.5000  0.9981  1.0
  Si  Si6  1  0.0063  0.0000  0.3389  1.0
  Si  Si7  1  0.0113  0.0000  0.6684  1.0
  Si  Si8  1  0.4875  0.5000  0.5001  1.0
  Si  Si9  1  0.4982  0.0000  0.8348  1.0
  Si  Si10  1  0.5033  0.0000  0.1616  1.0
  Si  Si11  1  0.9868  0.5000  0.9944  1.0
  Ru  Ru12  1  0.2424  0.0000  0.9976  1.0
  Ru  Ru13  1  0.3798  0.0000  0.6233  1.0
  Ru  Ru14  1  0.3807  0.0000  0.3777  1.0
  Ru  Ru15  1  0.7459  0.0000  0.5027  1.0
  Ru  Ru16  1  0.8767  0.0000  0.8759  1.0
  Ru  Ru17  1  0.8786  0.0000  0.1226  1.0
]