data_[Zr8Ta4Ir20Ru4]
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
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.6495]
_cell_length_b [7.6495]
_cell_length_c [10.8458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Zr2TaIr5Ru]
_chemical_formula_sum '[Zr8 Ta4 Ir20 Ru4]'
_cell_volume [634.6441]
_cell_formula_units_Z [4]
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  0.1219  0.3781  0.0000  1
  Ta  Ta1  4  0.0000  0.0000  0.2500  1
  Ir  Ir2  16  0.1940  0.3060  0.3627  1
  Ir  Ir3  4  0.0000  0.0000  0.0000  1
  Ru  Ru4  4  0.0000  0.5000  0.2500  1
]