data_[Cs4Ba4Hg4Br20]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3591]
_cell_length_b [13.9047]
_cell_length_c [11.3732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5617]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsBaHgBr5]
_chemical_formula_sum '[Cs4 Ba4 Hg4 Br20]'
_cell_volume [1501.6220]
_cell_formula_units_Z [4]
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  0.0000  0.3501  0.7500  1
  Ba  Ba1  4  0.0000  0.0000  0.0000  1
  Hg  Hg2  4  0.0000  0.3166  0.2500  1
  Br  Br3  8  0.1202  0.2133  0.1224  1
  Br  Br4  8  0.1730  0.4340  0.4362  1
  Br  Br5  4  0.0000  0.0958  0.7500  1
]