data_[Cs12Hg2Au4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [9.4240]
_cell_length_b [16.3132]
_cell_length_c [9.5660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs6HgAu2I3]
_chemical_formula_sum '[Cs12 Hg2 Au4 I6]'
_cell_volume [1390.5986]
_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
[
  Cs  Cs0  8  0.2395  0.3216  0.7534  1.0
  Cs  Cs1  4  0.2250  0.5000  0.2380  1.0
  Hg  Hg2  2  0.0000  0.0000  0.0000  1.0
  Au  Au3  4  0.0000  0.3314  0.0000  1.0
  I  I4  4  0.0000  0.1566  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]