data_[Tl6Hg10]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4973]
_cell_length_b [8.9020]
_cell_length_c [8.9246]
_cell_angle_alpha [75.5438]
_cell_angle_beta [76.0065]
_cell_angle_gamma [76.1990]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl3Hg5]
_chemical_formula_sum '[Tl6 Hg10]'
_cell_volume [476.2116]
_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  0.2433  0.4863  0.8027  1.0
  Tl  Tl1  2  0.2525  0.0903  0.9349  1.0
  Tl  Tl2  2  0.2733  0.2225  0.5390  1.0
  Hg  Hg3  2  0.2228  0.8560  0.6942  1.0
  Hg  Hg4  2  0.2404  0.6019  0.4316  1.0
  Hg  Hg5  2  0.2420  0.7118  0.0697  1.0
  Hg  Hg6  2  0.2487  0.9637  0.3181  1.0
  Hg  Hg7  2  0.2749  0.3346  0.1710  1.0
]