data_[Li1U1Pa2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  U  1.3800  1.7500  0.9913
  Pa  1.5000  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [6.4818]
_cell_length_b [6.4818]
_cell_length_c [6.9504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [LiU(PaSe3)2]
_chemical_formula_sum '[Li1 U1 Pa2 Se6]'
_cell_volume [292.0119]
_cell_formula_units_Z [1]
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
[
  Li  Li0  1  0.0000  0.0000  0.5342  1
  U  U1  1  0.5000  0.5000  0.5667  1
  Pa  Pa2  2  0.0000  0.5000  0.0019  1
  Se  Se3  4  0.2393  0.2393  0.7526  1
  Se  Se4  1  0.0000  0.0000  0.1727  1
  Se  Se5  1  0.5000  0.5000  0.1590  1
]