data_[Hf3Tl6Hg3Cl18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.8204]
_cell_length_b [7.8204]
_cell_length_c [21.5488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [HfTl2HgCl6]
_chemical_formula_sum '[Hf3 Tl6 Hg3 Cl18]'
_cell_volume [1141.3371]
_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
[
  Hf  Hf0  3  0.0000  0.0000  0.9852  1.0
  Tl  Tl1  3  0.0000  0.0000  0.3266  1.0
  Tl  Tl2  3  0.0000  0.0000  0.7971  1.0
  Hg  Hg3  3  0.0000  0.0000  0.4913  1.0
  Cl  Cl4  9  0.0365  0.7654  0.9167  1.0
  Cl  Cl5  9  0.0886  0.3954  0.7164  1.0
]