data_[Ba8Sn12Hg20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [12.0358]
_cell_length_b [14.5052]
_cell_length_c [7.0681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba2Sn3Hg5]
_chemical_formula_sum '[Ba8 Sn12 Hg20]'
_cell_volume [1233.9645]
_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  8  0.2454  0.3728  0.0000  1.0
  Sn  Sn1  8  0.1248  0.3710  0.5000  1.0
  Sn  Sn2  4  0.0000  0.0000  0.2500  1.0
  Hg  Hg3  8  0.0000  0.2418  0.2500  1.0
  Hg  Hg4  8  0.1393  0.1211  0.0000  1.0
  Hg  Hg5  4  0.0000  0.5000  0.2500  1.0
]