data_[Cs9Hg6Br24]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8161]
_cell_length_b [7.8161]
_cell_length_c [31.8370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs3(HgBr4)2]
_chemical_formula_sum '[Cs9 Hg6 Br24]'
_cell_volume [1684.3983]
_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  6  0.0000  0.0000  0.2079  1.0
  Cs  Cs1  3  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  6  0.0000  0.0000  0.4028  1.0
  Br  Br3  18  0.0271  0.5136  0.7705  1.0
  Br  Br4  6  0.0000  0.0000  0.3211  1.0
]