data_[Cs3K9Hg12Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [16.1440]
_cell_length_b [16.1440]
_cell_length_c [12.9072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [CsK3(HgBr3)4]
_chemical_formula_sum '[Cs3 K9 Hg12 Br36]'
_cell_volume [2913.3045]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  K  K1  9  0.0000  0.5433  0.0000  1
  Hg  Hg2  9  0.0000  0.4487  0.5000  1
  Hg  Hg3  3  0.0000  0.0000  0.5000  1
  Br  Br4  18  0.0400  0.2098  0.1612  1
  Br  Br5  9  0.0000  0.6094  0.5000  1
  Br  Br6  9  0.0000  0.8406  0.5000  1
]