data_[Cs6Ir2Br16]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.8832]
_cell_length_b [10.8832]
_cell_length_c [8.9828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Cs3IrBr8]
_chemical_formula_sum '[Cs6 Ir2 Br16]'
_cell_volume [921.4207]
_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
[
  Cs  Cs0  6  0.1527  0.3054  0.6926  1
  Ir  Ir1  2  0.3333  0.6667  0.0966  1
  Br  Br2  6  0.0690  0.5345  0.0096  1
  Br  Br3  6  0.2271  0.4541  0.2744  1
  Br  Br4  2  0.0000  0.0000  0.4406  1
  Br  Br5  2  0.3333  0.6667  0.8060  1
]