data_[Zr3Ta3Si6Ru6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ta  1.5000  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 [6.5647]
_cell_length_b [3.7711]
_cell_length_c [11.2693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2862]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ZrTa(SiRu)2]
_chemical_formula_sum '[Zr3 Ta3 Si6 Ru6]'
_cell_volume [278.9823]
_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  0.2109  0.5000  0.2091  1.0
  Zr  Zr1  1  0.7112  0.5000  0.7103  1.0
  Zr  Zr2  1  0.7119  0.5000  0.2900  1.0
  Ta  Ta3  1  0.0794  0.5000  0.5023  1.0
  Ta  Ta4  1  0.2111  0.5000  0.7912  1.0
  Ta  Ta5  1  0.5769  0.5000  0.9989  1.0
  Si  Si6  1  0.0032  0.0000  0.3377  1.0
  Si  Si7  1  0.0073  0.0000  0.6674  1.0
  Si  Si8  1  0.4927  0.5000  0.5001  1.0
  Si  Si9  1  0.4972  0.0000  0.8351  1.0
  Si  Si10  1  0.5018  0.0000  0.1622  1.0
  Si  Si11  1  0.9944  0.5000  0.9959  1.0
  Ru  Ru12  1  0.2464  0.0000  0.9968  1.0
  Ru  Ru13  1  0.3751  0.0000  0.6243  1.0
  Ru  Ru14  1  0.3773  0.0000  0.3789  1.0
  Ru  Ru15  1  0.7485  0.0000  0.5024  1.0
  Ru  Ru16  1  0.8770  0.0000  0.1210  1.0
  Ru  Ru17  1  0.8776  0.0000  0.8764  1.0
]