data_[Np1B4Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Np  1.3600  1.7500  1.0000
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4988]
_cell_length_b [5.6441]
_cell_length_c [5.8645]
_cell_angle_alpha [64.8800]
_cell_angle_beta [70.7329]
_cell_angle_gamma [62.1003]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Np(B2Ir3)2]
_chemical_formula_sum '[Np1 B4 Ir6]'
_cell_volume [143.6655]
_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
[
  Np  Np0  1  0.0255  0.9573  0.0111  1
  B  B1  1  0.1227  0.5575  0.8108  1
  B  B2  1  0.4051  0.3887  0.2096  1
  B  B3  1  0.6132  0.7267  0.3836  1
  B  B4  1  0.7473  0.2986  0.5756  1
  Ir  Ir5  1  0.0541  0.4878  0.5077  1
  Ir  Ir6  1  0.1308  0.9475  0.4921  1
  Ir  Ir7  1  0.4824  0.0499  0.0298  1
  Ir  Ir8  1  0.5246  0.5613  0.8117  1
  Ir  Ir9  1  0.5752  0.0605  0.5191  1
  Ir  Ir10  1  0.8190  0.4643  0.1491  1
]