data_[Cs6Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [12.6388]
_cell_length_b [12.6388]
_cell_length_c [4.4060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [CsIr]
_chemical_formula_sum '[Cs6 Ir6]'
_cell_volume [609.5198]
_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
[
  Cs  Cs0  6  0.2134  0.7851  0.7500  1
  Ir  Ir1  6  0.0370  0.5072  0.2500  1
]