data_[Tl8Pd12Se16]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.3668]
_cell_length_b [11.4024]
_cell_length_c [12.5891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Tl2Pd3Se4]
_chemical_formula_sum '[Tl8 Pd12 Se16]'
_cell_volume [913.9238]
_cell_formula_units_Z [4]
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  8  0.0000  0.0000  0.3623  1.0
  Pd  Pd1  8  0.2500  0.2500  0.0000  1.0
  Pd  Pd2  4  0.0000  0.0000  0.0000  1.0
  Se  Se3  16  0.0000  0.1635  0.1311  1.0
]