data_[Ba2Hg6Bi2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7325]
_cell_length_b [7.1455]
_cell_length_c [7.1994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaHg3Bi]
_chemical_formula_sum '[Ba2 Hg6 Bi2]'
_cell_volume [323.1200]
_cell_formula_units_Z [2]
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  0.2625  0.2500  0.2168  1
  Hg  Hg1  4  0.2612  0.0338  0.7130  1
  Hg  Hg2  2  0.3342  0.7500  0.0275  1
  Bi  Bi3  2  0.1728  0.7500  0.3632  1
]