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 [6.8849]
_cell_length_b [7.2216]
_cell_length_c [7.1609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaHg3Bi]
_chemical_formula_sum '[Ba2 Hg6 Bi2]'
_cell_volume [327.8877]
_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  0.2651  0.7500  0.2152  1.0
  Hg  Hg1  4  0.2605  0.5353  0.7132  1.0
  Hg  Hg2  2  0.3358  0.2500  0.0295  1.0
  Bi  Bi3  2  0.1691  0.2500  0.3635  1.0
]