data_[Zr6Ir16]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0158]
_cell_length_b [7.3545]
_cell_length_c [5.1319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8746]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr3Ir8]
_chemical_formula_sum '[Zr6 Ir16]'
_cell_volume [403.6341]
_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  4  0.2500  0.2500  0.5000  1
  Zr  Zr1  2  0.0000  0.5000  0.0000  1
  Ir  Ir2  8  0.1420  0.1861  0.9490  1
  Ir  Ir3  4  0.0000  0.3275  0.5000  1
  Ir  Ir4  4  0.0689  0.0000  0.3322  1
]