data_[Ba6Tl4Hg8]
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 [12.4950]
_cell_length_b [5.2963]
_cell_length_c [10.1141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5716]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3(TlHg2)2]
_chemical_formula_sum '[Ba6 Tl4 Hg8]'
_cell_volume [613.4773]
_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  0.1553  0.5000  0.6753  1
  Ba  Ba1  2  0.0000  0.0000  0.0000  1
  Tl  Tl2  4  0.1302  0.5000  0.2959  1
  Hg  Hg3  4  0.0739  0.0000  0.4071  1
  Hg  Hg4  4  0.2198  0.5000  0.0539  1
]