data_[Np4Se4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Np  1.3600  1.7500  1.0000
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6723]
_cell_length_b [5.6959]
_cell_length_c [12.8052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.0364]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NpSeF3]
_chemical_formula_sum '[Np4 Se4 F12]'
_cell_volume [484.2840]
_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
[
  Np  Np0  4  0.1470  0.5254  0.2085  1
  Se  Se1  4  0.1502  0.2347  0.5293  1
  F  F2  4  0.0684  0.7342  0.8090  1
  F  F3  4  0.3446  0.7348  0.7383  1
  F  F4  4  0.3696  0.1593  0.8738  1
]