data_[K12Ba36Ir6Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Ir  2.2000  1.3500  0.7650
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.2106]
_cell_length_b [9.2106]
_cell_length_c [45.6552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2Ba6IrAu]
_chemical_formula_sum '[K12 Ba36 Ir6 Au6]'
_cell_volume [3354.2343]
_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
[
  K  K0  6  0.0000  0.0000  0.1247  1.0
  K  K1  6  0.0000  0.0000  0.2885  1.0
  Ba  Ba2  18  0.0127  0.5064  0.7054  1.0
  Ba  Ba3  18  0.0222  0.5111  0.1268  1.0
  Ir  Ir4  3  -0.0000  -0.0000  0.5000  1.0
  Ir  Ir5  3  0.0000  0.0000  0.0000  1.0
  Au  Au6  6  0.0000  0.0000  0.4127  1.0
]