data_[Ba4Hg12Bi8]
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 [Cmcm]
_cell_length_a [9.8764]
_cell_length_b [12.4633]
_cell_length_c [6.4586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaHg3Bi2]
_chemical_formula_sum '[Ba4 Hg12 Bi8]'
_cell_volume [795.0068]
_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  4  0.0000  0.2437  0.7500  1.0
  Hg  Hg1  8  0.1570  0.2602  0.2500  1.0
  Hg  Hg2  4  0.0000  0.0342  0.2500  1.0
  Bi  Bi3  8  0.1672  0.5000  0.0000  1.0
]