data_[U8Tl2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  U  1.3800  1.7500  0.9913
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.6532]
_cell_length_b [7.6532]
_cell_length_c [10.3485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [U4TlSe6]
_chemical_formula_sum '[U8 Tl2 Se12]'
_cell_volume [606.1336]
_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
[
  U  U0  8  0.1798  0.1798  0.4223  1
  Tl  Tl1  2  0.0000  0.0000  0.0000  1
  Se  Se2  8  0.1602  0.8398  0.2935  1
  Se  Se3  4  0.0000  0.5000  0.0000  1
]