data_[Ba8Sn4Hg8]
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 [C2/m]
_cell_length_a [12.4828]
_cell_length_b [5.0600]
_cell_length_c [12.8765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2SnHg2]
_chemical_formula_sum '[Ba8 Sn4 Hg8]'
_cell_volume [723.9641]
_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  0.0218  0.5000  0.3491  1.0
  Ba  Ba1  4  0.1940  0.5000  0.1147  1.0
  Sn  Sn2  4  0.2188  0.0000  0.3359  1.0
  Hg  Hg3  4  0.0240  0.0000  0.8891  1.0
  Hg  Hg4  4  0.1441  0.0000  0.5584  1.0
]