data_[Ba16Zn4Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zn  1.6500  1.3500  0.8800
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.2871]
_cell_length_b [5.9742]
_cell_length_c [8.2931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7397]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8Zn2Hg]
_chemical_formula_sum '[Ba16 Zn4 Hg2]'
_cell_volume [1009.9631]
_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  4  0.0368  0.0000  0.7988  1.0
  Ba  Ba1  4  0.0938  0.5000  0.4448  1.0
  Ba  Ba2  4  0.1702  0.5000  0.9730  1.0
  Ba  Ba3  4  0.2048  0.0000  0.3245  1.0
  Zn  Zn4  4  0.1864  0.0000  0.7154  1.0
  Hg  Hg5  2  0.0000  0.5000  0.0000  1.0
]