data_[Tl2Hg2B2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  B  2.0400  0.8500  0.4100
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [4.8705]
_cell_length_b [12.9166]
_cell_length_c [5.8501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TlHgBF6]
_chemical_formula_sum '[Tl2 Hg2 B2 F12]'
_cell_volume [365.0014]
_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
[
  Tl  Tl0  2  0.0000  0.9926  0.5000  1.0
  Hg  Hg1  2  0.0000  0.6693  0.0000  1.0
  B  B2  2  0.0000  0.4014  0.0000  1.0
  F  F3  4  0.1103  0.4670  0.8360  1.0
  F  F4  4  0.2046  0.1609  0.7258  1.0
  F  F5  4  0.2134  0.3406  0.1173  1.0
]