data_[Cs8Sn8Hg20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [21.8876]
_cell_length_b [8.0774]
_cell_length_c [8.4429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Cs2Sn2Hg5]
_chemical_formula_sum '[Cs8 Sn8 Hg20]'
_cell_volume [1492.6602]
_cell_formula_units_Z [4]
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  0.1325  0.5493  0.9763  1.0
  Sn  Sn1  4  0.0000  0.0000  0.1425  1.0
  Sn  Sn2  4  0.2500  0.0099  0.9145  1.0
  Hg  Hg3  8  0.0119  0.1746  0.7671  1.0
  Hg  Hg4  8  0.1174  0.0384  0.9705  1.0
  Hg  Hg5  4  0.2500  0.2337  0.1792  1.0
]