data_[Ir4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0294]
_cell_length_b [10.1708]
_cell_length_c [11.3363]
_cell_angle_alpha [99.1425]
_cell_angle_beta [106.1981]
_cell_angle_gamma [90.4547]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [IrI4]
_chemical_formula_sum '[Ir4 I16]'
_cell_volume [767.2576]
_cell_formula_units_Z [4]
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  0.0967  0.8424  0.0735  1
  Ir  Ir1  2  0.1927  0.7004  0.3513  1
  I  I2  2  0.0427  0.9435  0.3000  1
  I  I3  2  0.0643  0.3759  0.8803  1
  I  I4  2  0.0751  0.3422  0.5347  1
  I  I5  2  0.1715  0.7301  0.8648  1
  I  I6  2  0.2507  0.0791  0.0563  1
  I  I7  2  0.3282  0.4625  0.3454  1
  I  I8  2  0.4374  0.7680  0.2172  1
  I  I9  2  0.4431  0.8096  0.5635  1
]