data_[Ba12Hg4Bi8]
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/c]
_cell_length_a [16.4971]
_cell_length_b [7.1096]
_cell_length_c [10.2354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3HgBi2]
_chemical_formula_sum '[Ba12 Hg4 Bi8]'
_cell_volume [1141.8679]
_cell_formula_units_Z [4]
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  8  0.1962  0.0010  0.5978  1.0
  Ba  Ba1  4  0.0000  0.4001  0.7500  1.0
  Hg  Hg2  4  0.0000  0.1150  0.2500  1.0
  Bi  Bi3  8  0.1500  0.4975  0.0753  1.0
]