data_[Ba4Hg8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [15.4655]
_cell_length_b [11.9337]
_cell_length_c [7.9787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba(HgBr3)2]
_chemical_formula_sum '[Ba4 Hg8 Br24]'
_cell_volume [1372.9127]
_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
[
  Ba  Ba0  4  0.0000  0.1870  0.7500  1.0
  Hg  Hg1  8  0.2156  0.4113  0.7092  1.0
  Br  Br2  8  0.1039  0.2782  0.4815  1.0
  Br  Br3  8  0.1086  0.0454  0.1411  1.0
  Br  Br4  8  0.1574  0.3821  0.9997  1.0
]