data_[Tl6Pd2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  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 [8.2802]
_cell_length_b [8.6030]
_cell_length_c [13.4237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl3PdI6]
_chemical_formula_sum '[Tl6 Pd2 I12]'
_cell_volume [810.5776]
_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  0.3071  0.5648  0.2716  1.0
  Tl  Tl1  2  0.5000  0.0000  0.5000  1.0
  Pd  Pd2  2  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.1039  0.5566  0.7228  1.0
  I  I4  4  0.2437  0.2410  0.5690  1.0
  I  I5  4  0.3065  0.6958  0.5304  1.0
]