data_[Ca3Tl6Hg3I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.4713]
_cell_length_b [8.4713]
_cell_length_c [21.1553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CaTl2HgI6]
_chemical_formula_sum '[Ca3 Tl6 Hg3 I18]'
_cell_volume [1314.7571]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.1811  1.0
  Tl  Tl1  3  0.0000  0.0000  0.4726  1.0
  Tl  Tl2  3  0.0000  0.0000  0.9678  1.0
  Hg  Hg3  3  0.0000  0.0000  0.6847  1.0
  I  I4  9  0.0713  0.3410  0.7543  1.0
  I  I5  9  0.0767  0.7291  0.2569  1.0
]