data_[K3Li9Hg12Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [15.1105]
_cell_length_b [15.1105]
_cell_length_c [10.5329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [KLi3(HgBr3)4]
_chemical_formula_sum '[K3 Li9 Hg12 Br36]'
_cell_volume [2082.7492]
_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
[
  K  K0  3  0.0000  0.0000  0.0000  1.0
  Li  Li1  9  0.0000  0.5621  0.0000  1.0
  Hg  Hg2  9  0.0000  0.4333  0.5000  1.0
  Hg  Hg3  3  0.0000  0.0000  0.5000  1.0
  Br  Br4  18  0.0648  0.2214  0.1732  1.0
  Br  Br5  9  0.0000  0.6053  0.5000  1.0
  Br  Br6  9  0.0000  0.8289  0.5000  1.0
]