data_[Ba4Sn8Hg12]
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 [18.3548]
_cell_length_b [5.1854]
_cell_length_c [8.5598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaSn2Hg3]
_chemical_formula_sum '[Ba4 Sn8 Hg12]'
_cell_volume [729.7285]
_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  0.1440  0.0000  0.1173  1.0
  Sn  Sn1  4  0.0080  0.5000  0.1791  1.0
  Sn  Sn2  4  0.1779  0.0000  0.6698  1.0
  Hg  Hg3  4  0.0144  0.0000  0.3464  1.0
  Hg  Hg4  4  0.1611  0.5000  0.8454  1.0
  Hg  Hg5  4  0.1828  0.5000  0.4492  1.0
]