data_[Ba2Hg6Bi6]
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 [P6_3/m]
_cell_length_a [9.6726]
_cell_length_b [9.6726]
_cell_length_c [5.5876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba(HgBi)3]
_chemical_formula_sum '[Ba2 Hg6 Bi6]'
_cell_volume [452.7304]
_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  0.3333  0.6667  0.7500  1.0
  Hg  Hg1  6  0.0757  0.6268  0.2500  1.0
  Bi  Bi2  6  0.0228  0.8005  0.7500  1.0
]