data_[Zn2Ir34]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.4442]
_cell_length_b [5.4442]
_cell_length_c [33.0514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ZnIr17]
_chemical_formula_sum '[Zn2 Ir34]'
_cell_volume [848.3701]
_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
[
  Zn  Zn0  2  0.3333  0.6667  0.7782  1
  Ir  Ir1  6  0.0017  0.5008  0.7031  1
  Ir  Ir2  6  0.1665  0.3330  0.2307  1
  Ir  Ir3  6  0.1667  0.3335  0.4321  1
  Ir  Ir4  6  0.1668  0.3336  0.6358  1
  Ir  Ir5  3  0.0000  0.5000  0.5000  1
  Ir  Ir6  2  0.0000  0.0000  0.2962  1
  Ir  Ir7  2  0.3333  0.6667  0.3649  1
  Ir  Ir8  2  0.3333  0.6667  0.5676  1
  Ir  Ir9  1  0.0000  0.0000  0.5000  1
]