data_[Ba2Hg4Bi12]
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 [C2/m]
_cell_length_a [15.4441]
_cell_length_b [11.6639]
_cell_length_c [3.4749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7193]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba(HgBi3)2]
_chemical_formula_sum '[Ba2 Hg4 Bi12]'
_cell_volume [610.6005]
_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  0.0000  0.0000  0.0000  1
  Hg  Hg1  4  0.1370  0.5000  0.6214  1
  Bi  Bi2  8  0.1891  0.1387  0.6883  1
  Bi  Bi3  4  0.0000  0.2862  0.5000  1
]