data_[Ba12Ir2Au4I2]
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
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0605]
_cell_length_b [8.9272]
_cell_length_c [14.5602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9423]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6IrAu2I]
_chemical_formula_sum '[Ba12 Ir2 Au4 I2]'
_cell_volume [879.2647]
_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  0.0655  0.5584  0.2276  1.0
  Ba  Ba1  4  0.2273  0.2014  0.0813  1.0
  Ba  Ba2  4  0.3849  0.6588  0.0785  1.0
  Ir  Ir3  2  0.0000  0.0000  0.5000  1.0
  Au  Au4  4  0.3000  0.6114  0.7450  1.0
  I  I5  2  0.5000  0.0000  0.0000  1.0
]