data_[Zr3Tl6Hg3Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.1391]
_cell_length_b [8.1391]
_cell_length_c [22.3932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [ZrTl2HgBr6]
_chemical_formula_sum '[Zr3 Tl6 Hg3 Br18]'
_cell_volume [1284.6994]
_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
[
  Zr  Zr0  3  0.0000  0.0000  0.3309  1.0
  Tl  Tl1  3  0.0000  0.0000  0.5161  1.0
  Tl  Tl2  3  0.0000  0.0000  0.9894  1.0
  Hg  Hg3  3  0.0000  0.0000  0.8280  1.0
  Br  Br4  9  0.0214  0.2776  0.2637  1.0
  Br  Br5  9  0.0865  0.6979  0.0686  1.0
]