data_[Cs6Hg16Au6]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8702]
_cell_length_b [5.3597]
_cell_length_c [10.5463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3Hg8Au3]
_chemical_formula_sum '[Cs6 Hg16 Au6]'
_cell_volume [895.4326]
_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  4  0.2085  0.5000  0.7055  1
  Cs  Cs1  2  0.0000  0.0000  0.0000  1
  Hg  Hg2  4  0.0037  0.5000  0.3324  1
  Hg  Hg3  4  0.1280  0.0000  0.8277  1
  Hg  Hg4  4  0.1461  0.0000  0.4315  1
  Hg  Hg5  4  0.1568  0.5000  0.0253  1
  Au  Au6  4  0.1515  0.5000  0.3005  1
  Au  Au7  2  0.0000  0.0000  0.5000  1
]