data_[Ba12Ir4I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ir  2.2000  1.3500  0.7650
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.2053]
_cell_length_b [6.2103]
_cell_length_c [10.9393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Ir2I]
_chemical_formula_sum '[Ba12 Ir4 I2]'
_cell_volume [910.2513]
_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
[
  Ba  Ba0  4  0.0192  0.0000  0.1905  1
  Ba  Ba1  4  0.1654  0.5000  0.6178  1
  Ba  Ba2  4  0.1866  0.5000  0.0599  1
  Ir  Ir3  4  0.1794  0.0000  0.0986  1
  I  I4  2  0.0000  0.0000  0.5000  1
]