data_[Ba4Hg8H4]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7339]
_cell_length_b [4.5799]
_cell_length_c [6.4723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaHg2H]
_chemical_formula_sum '[Ba4 Hg8 H4]'
_cell_volume [430.0938]
_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  0.1263  0.0000  0.3265  1.0
  Hg  Hg1  4  0.0603  0.5000  0.8002  1.0
  Hg  Hg2  4  0.2069  0.0000  0.8628  1.0
  H  H3  4  0.2183  0.5000  0.3803  1.0
]