data_[Ti4Tl6Pd2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  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 [6.6078]
_cell_length_b [11.3815]
_cell_length_c [8.0317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2377]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2Tl3PdSe6]
_chemical_formula_sum '[Ti4 Tl6 Pd2 Se12]'
_cell_volume [582.7985]
_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
[
  Ti  Ti0  4  0.0000  0.3304  0.0000  1
  Tl  Tl1  4  0.0000  0.1625  0.5000  1
  Tl  Tl2  2  0.0000  0.5000  0.5000  1
  Pd  Pd3  2  0.0000  0.0000  0.0000  1
  Se  Se4  8  0.2340  0.1701  0.1882  1
  Se  Se5  4  0.2198  0.5000  0.1804  1
]