data_[Tl4Hg2Pd2I12]
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
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5105]
_cell_length_b [8.2667]
_cell_length_c [14.1251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2HgPdI6]
_chemical_formula_sum '[Tl4 Hg2 Pd2 I12]'
_cell_volume [820.8191]
_cell_formula_units_Z [2]
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  4  0.2857  0.5348  0.7726  1.0
  Hg  Hg1  2  0.5000  0.0000  0.0000  1.0
  Pd  Pd2  2  0.0000  0.0000  0.5000  1.0
  I  I3  4  0.1108  0.5665  0.2134  1.0
  I  I4  4  0.2603  0.2343  0.5782  1.0
  I  I5  4  0.3274  0.7486  0.0280  1.0
]