data_[Cs6H6Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [7.7758]
_cell_length_b [7.7758]
_cell_length_c [8.2016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Cs6H6Ir]
_chemical_formula_sum '[Cs6 H6 Ir1]'
_cell_volume [429.4590]
_cell_formula_units_Z [1]
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
[
  Cs  Cs0  6  0.0000  0.5000  0.2374  1
  H  H1  2  0.0000  0.0000  0.2083  1
  H  H2  2  0.3333  0.6667  0.0000  1
  H  H3  2  0.3333  0.6667  0.5000  1
  Ir  Ir4  1  0.0000  0.0000  0.0000  1
]