data_[Tl6Ag3Hg3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.4221]
_cell_length_b [3.4221]
_cell_length_c [31.4749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Tl2AgHg]
_chemical_formula_sum '[Tl6 Ag3 Hg3]'
_cell_volume [319.2124]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0031  1.0
  Tl  Tl1  3  0.0000  0.0000  0.2406  1.0
  Ag  Ag2  3  0.0000  0.0000  0.4972  1.0
  Hg  Hg3  3  0.0000  0.0000  0.7591  1.0
]