data_[Tl2Hg1F5]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4886]
_cell_length_b [6.3413]
_cell_length_c [6.7311]
_cell_angle_alpha [94.1705]
_cell_angle_beta [108.7807]
_cell_angle_gamma [91.6668]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl2HgF5]
_chemical_formula_sum '[Tl2 Hg1 F5]'
_cell_volume [180.6311]
_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  0.5609  0.4577  0.7994  1.0
  Tl  Tl1  1  0.8615  0.9654  0.4185  1.0
  Hg  Hg2  1  0.1175  0.9755  0.9940  1.0
  F  F3  1  0.0076  0.2069  0.7384  1.0
  F  F4  1  0.3528  0.0521  0.3953  1.0
  F  F5  1  0.6307  0.1131  0.0530  1.0
  F  F6  1  0.9258  0.7164  0.1398  1.0
  F  F7  1  0.9892  0.7358  0.6845  1.0
]