data_[Ba6Hg6]
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 [Cm]
_cell_length_a [12.5978]
_cell_length_b [4.4477]
_cell_length_c [9.2961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaHg]
_chemical_formula_sum '[Ba6 Hg6]'
_cell_volume [493.2579]
_cell_formula_units_Z [6]
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  2  0.0866  0.5000  0.7018  1.0
  Ba  Ba1  2  0.2574  0.5000  0.3525  1.0
  Ba  Ba2  2  0.4263  0.5000  0.0044  1.0
  Hg  Hg3  2  0.0485  0.0000  0.3941  1.0
  Hg  Hg4  2  0.2135  0.0000  0.0279  1.0
  Hg  Hg5  2  0.3011  0.0000  0.6860  1.0
]