data_[Ba12Hg2Au4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  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 [8.2977]
_cell_length_b [14.3744]
_cell_length_c [9.3268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2703]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6HgAu2I3]
_chemical_formula_sum '[Ba12 Hg2 Au4 I6]'
_cell_volume [1062.2833]
_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  8  0.2422  0.1717  0.2119  1
  Ba  Ba1  4  0.2274  0.5000  0.2119  1
  Hg  Hg2  2  0.0000  0.0000  0.0000  1
  Au  Au3  4  0.0000  0.3333  0.0000  1
  I  I4  4  0.0000  0.1650  0.5000  1
  I  I5  2  0.0000  0.5000  0.5000  1
]