data_[Ba12Pb2Au4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pb  2.3300  1.8000  1.1225
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.5437]
_cell_length_b [4.8033]
_cell_length_c [10.5401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2394]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6PbAu2I3]
_chemical_formula_sum '[Ba12 Pb2 Au4 I6]'
_cell_volume [1077.5754]
_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  0.0091  0.0000  0.2430  1.0
  Ba  Ba1  4  0.1626  0.5000  0.1077  1.0
  Ba  Ba2  4  0.1781  0.5000  0.5582  1.0
  Pb  Pb3  2  0.0000  0.5000  0.0000  1.0
  Au  Au4  4  0.1684  0.0000  0.3342  1.0
  I  I5  4  0.1648  0.0000  0.8351  1.0
  I  I6  2  0.0000  0.5000  0.5000  1.0
]