data_[Ba12Tl4Hg2I6]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3643]
_cell_length_b [14.1721]
_cell_length_c [9.6943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Tl2HgI3]
_chemical_formula_sum '[Ba12 Tl4 Hg2 I6]'
_cell_volume [1107.1957]
_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  8  0.2363  0.1708  0.2174  1.0
  Ba  Ba1  4  0.2318  0.0000  0.7376  1.0
  Tl  Tl2  4  0.0000  0.3732  0.0000  1.0
  Hg  Hg3  2  0.0000  0.0000  0.0000  1.0
  I  I4  4  0.0000  0.1794  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]