data_[Tl1Fe1Hg2F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  Hg  2.0000  1.5000  1.2450
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0141]
_cell_length_b [5.3065]
_cell_length_c [7.6034]
_cell_angle_alpha [93.3081]
_cell_angle_beta [90.5971]
_cell_angle_gamma [90.8103]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlFeHg2F8]
_chemical_formula_sum '[Tl1 Fe1 Hg2 F8]'
_cell_volume [201.9396]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Fe  Fe1  1  0.0000  0.0000  0.0000  1
  Hg  Hg2  2  0.4702  0.4739  0.2457  1
  F  F3  2  0.1556  0.7883  0.8091  1
  F  F4  2  0.1575  0.7992  0.1772  1
  F  F5  2  0.3120  0.2478  0.0102  1
  F  F6  2  0.4459  0.2631  0.5301  1
]