data_[Cs3Li6Hg6Br21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Li  0.9800  1.4500  0.9000
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [7.5650]
_cell_length_b [7.5650]
_cell_length_c [36.8807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [CsLi2Hg2Br7]
_chemical_formula_sum '[Cs3 Li6 Hg6 Br21]'
_cell_volume [1827.8879]
_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  0.5000  1.0
  Li  Li1  6  0.0000  0.0000  0.0640  1.0
  Hg  Hg2  6  0.0000  0.0000  0.2393  1.0
  Br  Br3  18  0.0098  0.3094  0.9011  1.0
  Br  Br4  3  0.0000  0.0000  0.0000  1.0
]