data_[Cs4Ba2Hg4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.2911]
_cell_length_b [9.0063]
_cell_length_c [10.0299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7728]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Ba(HgI3)2]
_chemical_formula_sum '[Cs4 Ba2 Hg4 I12]'
_cell_volume [1172.1495]
_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  0.2010  0.5000  0.1768  1.0
  Ba  Ba1  2  0.0000  0.5000  0.5000  1.0
  Hg  Hg2  4  0.0300  0.0000  0.3891  1.0
  I  I3  8  0.0538  0.2673  0.8068  1.0
  I  I4  4  0.2394  0.0000  0.3988  1.0
]