data_[Ba4U2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  U  1.3800  1.7500  0.9913
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3753]
_cell_length_b [8.3736]
_cell_length_c [9.9540]
_cell_angle_alpha [99.6778]
_cell_angle_beta [99.2551]
_cell_angle_gamma [100.0154]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2USe6]
_chemical_formula_sum '[Ba4 U2 Se12]'
_cell_volume [585.2077]
_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
[
  Ba  Ba0  2  0.0505  0.3916  0.2588  1
  Ba  Ba1  2  0.4576  0.9810  0.2729  1
  U  U2  1  0.0000  0.0000  0.5000  1
  U  U3  1  0.5000  0.5000  0.0000  1
  Se  Se4  2  0.0742  0.0214  0.7853  1
  Se  Se5  2  0.1964  0.7582  0.4723  1
  Se  Se6  2  0.2189  0.6388  0.0583  1
  Se  Se7  2  0.2964  0.1851  0.0124  1
  Se  Se8  2  0.3004  0.2289  0.5103  1
  Se  Se9  2  0.4679  0.6044  0.7588  1
]