data_[Ba3Sn2Hg6Bi1]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.1450]
_cell_length_b [6.1450]
_cell_length_c [12.0411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3Sn2Hg6Bi]
_chemical_formula_sum '[Ba3 Sn2 Hg6 Bi1]'
_cell_volume [393.7660]
_cell_formula_units_Z [1]
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  2  0.3333  0.6667  0.6016  1
  Ba  Ba1  1  0.0000  0.0000  0.0000  1
  Sn  Sn2  2  0.3333  0.6667  0.9112  1
  Hg  Hg3  6  0.1703  0.3406  0.2471  1
  Bi  Bi4  1  0.0000  0.0000  0.5000  1
]