data_[U4Tl8Ni4Se20]
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
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0463]
_cell_length_b [18.6089]
_cell_length_c [13.7512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [UTl2NiSe5]
_chemical_formula_sum '[U4 Tl8 Ni4 Se20]'
_cell_volume [1035.4308]
_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
[
  U  U0  4  0.0000  0.2014  0.0255  1
  Tl  Tl1  4  0.0000  0.1018  0.6634  1
  Tl  Tl2  4  0.0000  0.1099  0.3311  1
  Ni  Ni3  4  0.0000  0.4198  0.4366  1
  Se  Se4  4  0.0000  0.0542  0.0180  1
  Se  Se5  4  0.0000  0.2911  0.6605  1
  Se  Se6  4  0.0000  0.2974  0.3899  1
  Se  Se7  4  0.0000  0.3439  0.0042  1
  Se  Se8  4  0.0000  0.4828  0.2947  1
]