data_[Ba12Tl4Hg2]
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 [P2_1/c]
_cell_length_a [8.1042]
_cell_length_b [9.4514]
_cell_length_c [13.7331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4376]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Tl2Hg]
_chemical_formula_sum '[Ba12 Tl4 Hg2]'
_cell_volume [906.9193]
_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  0.0935  0.5428  0.7379  1.0
  Ba  Ba1  4  0.2136  0.1778  0.5739  1.0
  Ba  Ba2  4  0.3957  0.6700  0.5625  1.0
  Tl  Tl3  4  0.3103  0.6203  0.2588  1.0
  Hg  Hg4  2  0.5000  0.0000  0.5000  1.0
]