data_[Np18Se36I3]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [13.1297]
_cell_length_b [13.1297]
_cell_length_c [10.4651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Np6Se12I]
_chemical_formula_sum '[Np18 Se36 I3]'
_cell_volume [1562.3770]
_cell_formula_units_Z [3]
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  18  0.0542  0.5271  0.2819  1
  Se  Se1  18  0.0000  0.3703  0.5000  1
  Se  Se2  18  0.0875  0.1751  0.3646  1
  I  I3  3  0.0000  0.0000  0.0000  1
]