data_[Ba4Hg24]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.5747]
_cell_length_b [5.2601]
_cell_length_c [10.5663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaHg6]
_chemical_formula_sum '[Ba4 Hg24]'
_cell_volume [754.4758]
_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  0.1816  0.7500  0.8726  1
  Hg  Hg1  4  0.0055  0.2500  0.8908  1
  Hg  Hg2  4  0.0421  0.2500  0.3649  1
  Hg  Hg3  4  0.1000  0.2500  0.6406  1
  Hg  Hg4  4  0.1347  0.2500  0.1112  1
  Hg  Hg5  4  0.1585  0.7500  0.5088  1
  Hg  Hg6  4  0.1900  0.7500  0.2354  1
]