data_[Tl4Pd12Se8]
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 [C2/m]
_cell_length_a [15.5788]
_cell_length_b [4.1035]
_cell_length_c [8.7136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlPd3Se2]
_chemical_formula_sum '[Tl4 Pd12 Se8]'
_cell_volume [515.4420]
_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  0.1507  0.0000  0.0662  1
  Pd  Pd1  4  0.0518  0.0000  0.3845  1
  Pd  Pd2  4  0.0890  0.5000  0.6347  1
  Pd  Pd3  4  0.1858  0.5000  0.4121  1
  Se  Se4  4  0.0175  0.5000  0.2043  1
  Se  Se5  4  0.1871  0.0000  0.6863  1
]