data_[Tl4Ir4Pd2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6335]
_cell_length_b [11.5096]
_cell_length_c [7.6600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4133]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Ir2PdSe6]
_chemical_formula_sum '[Tl4 Ir4 Pd2 Se12]'
_cell_volume [558.0336]
_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  0.0000  0.1684  0.0000  1.0
  Ir  Ir1  4  0.0000  0.3318  0.5000  1.0
  Pd  Pd2  2  0.0000  0.0000  0.5000  1.0
  Se  Se3  8  0.2294  0.1692  0.6721  1.0
  Se  Se4  4  0.2212  0.5000  0.6687  1.0
]