data_[Tl1Cu1Hg2F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  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 [4.0400]
_cell_length_b [5.5660]
_cell_length_c [8.0102]
_cell_angle_alpha [85.0183]
_cell_angle_beta [89.0962]
_cell_angle_gamma [86.2700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlCuHg2F8]
_chemical_formula_sum '[Tl1 Cu1 Hg2 F8]'
_cell_volume [179.0518]
_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
  Cu  Cu1  1  0.0000  0.0000  0.0000  1
  Hg  Hg2  2  0.4769  0.4714  0.7626  1
  F  F3  2  0.0440  0.3255  0.2846  1
  F  F4  2  0.0599  0.1584  0.7779  1
  F  F5  2  0.3817  0.7626  0.9804  1
  F  F6  2  0.4824  0.7616  0.4747  1
]