data_[Tl4Pd12Se16]
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 [Cc]
_cell_length_a [12.2395]
_cell_length_b [6.6159]
_cell_length_c [9.0254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [TlPd3Se4]
_chemical_formula_sum '[Tl4 Pd12 Se16]'
_cell_volume [700.4202]
_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  0.0052  0.3424  0.7004  1
  Pd  Pd1  4  0.1953  0.4748  0.3918  1
  Pd  Pd2  4  0.2810  0.0181  0.5832  1
  Pd  Pd3  4  0.4079  0.4991  0.2904  1
  Se  Se4  4  0.0860  0.1767  0.4519  1
  Se  Se5  4  0.2159  0.3317  0.1424  1
  Se  Se6  4  0.2911  0.1793  0.8440  1
  Se  Se7  4  0.4075  0.3138  0.5458  1
]