data_[Ir6Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5130]
_cell_length_b [4.5130]
_cell_length_c [12.3862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [IrSe]
_chemical_formula_sum '[Ir6 Se6]'
_cell_volume [218.4741]
_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
[
  Ir  Ir0  2  0.0000  0.0000  0.1126  1
  Ir  Ir1  2  0.3333  0.6667  0.1338  1
  Ir  Ir2  2  0.3333  0.6667  0.3617  1
  Se  Se3  2  0.0000  0.0000  0.3057  1
  Se  Se4  2  0.3333  0.6667  0.5740  1
  Se  Se5  2  0.3333  0.6667  0.9264  1
]