data_[Tl7Hg5]
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 [P31m]
_cell_length_a [8.7342]
_cell_length_b [8.7342]
_cell_length_c [18.2837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Tl7Hg5]
_chemical_formula_sum '[Tl7 Hg5]'
_cell_volume [1207.9333]
_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  6  0.2107  0.4220  0.5794  1
  Tl  Tl1  1  0.0000  0.0000  0.5116  1
  Hg  Hg2  3  0.0000  0.7051  0.3999  1
  Hg  Hg3  2  0.3333  0.6667  0.4061  1
]