data_[Ba8Sn4Hg20]
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 [Cmcm]
_cell_length_a [5.3189]
_cell_length_b [18.7069]
_cell_length_c [10.1973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba2SnHg5]
_chemical_formula_sum '[Ba8 Sn4 Hg20]'
_cell_volume [1014.6348]
_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  0.0000  0.0000  1
  Ba  Ba1  4  0.0000  0.2097  0.2500  1
  Sn  Sn2  4  0.0000  0.4397  0.7500  1
  Hg  Hg3  8  0.0000  0.1876  0.6018  1
  Hg  Hg4  8  0.0000  0.3515  0.5205  1
  Hg  Hg5  4  0.0000  0.4074  0.2500  1
]