data_[Zr12Ir2Ru10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.6448]
_cell_length_b [6.5764]
_cell_length_c [13.8812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zr6IrRu5]
_chemical_formula_sum '[Zr12 Ir2 Ru10]'
_cell_volume [424.0142]
_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  8  0.0000  0.2511  0.1672  1
  Zr  Zr1  4  0.0000  0.2480  0.5000  1
  Ru  Ru2  4  0.0000  0.0000  0.3333  1
  Ru  Ru3  4  0.0000  0.5000  0.3335  1
  Ir  Ir4  2  0.0000  0.0000  0.0000  1
  Ru  Ru5  2  0.0000  0.5000  0.0000  1
]