data_[Zr6H6Ir18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7557]
_cell_length_b [5.7557]
_cell_length_c [13.9389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZrHIr3]
_chemical_formula_sum '[Zr6 H6 Ir18]'
_cell_volume [399.9051]
_cell_formula_units_Z [6]
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  3  0.0000  0.0000  0.0435  1.0
  Zr  Zr1  3  0.0000  0.0000  0.5421  1.0
  Ir  Ir2  9  0.0192  0.5096  0.5437  1.0
  Ir  Ir3  9  0.1727  0.3454  0.3766  1.0
  H  H4  3  0.0000  0.0000  0.1994  1.0
  H  H5  3  0.0000  0.0000  0.3412  1.0
]