data_[Ba16Tl2Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.3727]
_cell_length_b [6.0614]
_cell_length_c [8.5273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6915]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8TlHg2]
_chemical_formula_sum '[Ba16 Tl2 Hg4]'
_cell_volume [1046.4452]
_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  0.0351  0.0000  0.7976  1.0
  Ba  Ba1  4  0.0941  0.5000  0.4487  1.0
  Ba  Ba2  4  0.1703  0.5000  0.9682  1.0
  Ba  Ba3  4  0.2015  0.0000  0.3170  1.0
  Tl  Tl4  2  0.0000  0.5000  0.0000  1.0
  Hg  Hg5  4  0.1847  0.0000  0.7046  1.0
]