data_[Np1Ni1H8Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Np  1.3600  1.7500  1.0000
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.7844]
_cell_length_b [4.7844]
_cell_length_c [5.7788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NpNi(H4Ir)2]
_chemical_formula_sum '[Np1 Ni1 H8 Ir2]'
_cell_volume [114.5585]
_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  0.0000  0.0000  0.5000  1
  Ni  Ni1  1  0.0000  0.0000  0.0000  1
  H  H2  6  0.1685  0.3370  0.8336  1
  H  H3  2  0.3333  0.6667  0.3539  1
  Ir  Ir4  2  0.3333  0.6667  0.6362  1
]