data_[Tl4Pd8Se4]
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 [Pnma]
_cell_length_a [6.7683]
_cell_length_b [4.0829]
_cell_length_c [11.8910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlPd2Se]
_chemical_formula_sum '[Tl4 Pd8 Se4]'
_cell_volume [328.6037]
_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  4  0.2468  0.7500  0.1586  1
  Pd  Pd1  4  0.0283  0.2500  0.2758  1
  Pd  Pd2  4  0.1206  0.7500  0.4642  1
  Se  Se3  4  0.1809  0.7500  0.9044  1
]