data_[Np4Fe4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Np  1.3600  1.7500  1.0000
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0174]
_cell_length_b [4.3425]
_cell_length_c [4.8263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NpFeI]
_chemical_formula_sum '[Np4 Fe4 I4]'
_cell_volume [300.5479]
_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  0.0793  0.0000  0.0410  1
  Fe  Fe1  4  0.0823  0.0000  0.4727  1
  I  I2  4  0.1736  0.5000  0.7051  1
]