data_Np2IrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   6.88
_cell_angle_alpha   119.51
_cell_angle_beta   119.51
_cell_angle_gamma   90.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Np2IrO4
_chemical_formula_sum   'Np4 Ir2 O8'
_cell_volume   231.49
_cell_formula_units_Z   2
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  Np2  1  0.0  0.73  0.03  1.0
  Np  Np3  1  0.73  0.46  0.79  1.0
  Np  Np4  1  0.73  0.0  0.62  1.0
  Np  Np5  1  0.46  0.73  0.21  1.0
  Ir  Ir0  1  0.0  0.46  0.41  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0
  O  O6  1  0.84  0.0  0.24  1.0
  O  O7  1  0.09  0.0  0.24  1.0
  O  O8  1  0.46  0.37  0.58  1.0
  O  O9  1  0.46  0.84  0.83  1.0
  O  O10  1  0.46  0.63  0.58  1.0
  O  O11  1  0.0  0.63  0.65  1.0
  O  O12  1  0.84  0.46  0.17  1.0
  O  O13  1  0.63  0.0  1.0  1.0

data_Np2IrO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   6.88
_cell_angle_alpha   90.86
_cell_angle_beta   119.51
_cell_angle_gamma   119.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Np2IrO4
_chemical_formula_sum   'Np4 Ir2 O8'
_cell_volume   231.49
_cell_formula_units_Z   2
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  0.03  0.03  0.3  1.0
  Np  Np1  1  0.21  0.74  0.47  1.0
  Np  Np2  1  0.62  0.89  0.62  1.0
  Np  Np3  1  0.79  0.06  0.33  1.0
  Ir  Ir4  1  0.0  0.0  0.0  1.0
  Ir  Ir5  1  0.41  0.41  0.95  1.0
  O  O6  1  0.17  0.34  0.71  1.0
  O  O7  1  0.24  0.4  0.24  1.0
  O  O8  1  0.24  0.15  0.24  1.0
  O  O9  1  0.58  0.12  0.21  1.0
  O  O10  1  0.58  0.12  0.96  1.0
  O  O11  1  0.65  0.65  0.03  1.0
  O  O12  1  0.83  0.37  0.99  1.0
  O  O13  1  1.0  0.37  1.0  1.0

Np Np Np Np Ir Ir O O O O O O O O
Np2IrO4 crystallizes in the triclinic P1 space group. There are four inequivalent Np sites. In the first Np site, Np(1) is bonded in a distorted single-bond geometry to one Np(4), one O(1), and one O(2) atom. The Np(1)-Np(4) bond length is 2.80 Å. The Np(1)-O(1) bond length is 2.41 Å. The Np(1)-O(2) bond length is 1.53 Å. In the second Np site, Np(2) is bonded in a 1-coordinate geometry to one Np(3), one O(3), one O(5), and one O(7) atom. The Np(2)-Np(3) bond length is 2.80 Å. The Np(2)-O(3) bond length is 1.53 Å. The Np(2)-O(5) bond length is 2.41 Å. The Np(2)-O(7) bond length is 2.33 Å. In the third Np site, Np(3) is bonded in a 9-coordinate geometry to one Np(2), one Np(4), one Ir(2), one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. The Np(3)-Np(4) bond length is 2.11 Å. The Np(3)-Ir(2) bond length is 2.35 Å. The Np(3)-O(1) bond length is 3.02 Å. The Np(3)-O(3) bond length is 3.22 Å. The Np(3)-O(5) bond length is 2.98 Å. The Np(3)-O(6) bond length is 3.22 Å. The Np(3)-O(7) bond length is 3.23 Å. The Np(3)-O(8) bond length is 3.02 Å. In the fourth Np site, Np(4) is bonded in a 8-coordinate geometry to one Np(1), one Np(3), one O(1), one O(2), one O(4), one O(5), one O(6), and one O(7) atom. The Np(4)-O(1) bond length is 2.98 Å. The Np(4)-O(2) bond length is 3.22 Å. The Np(4)-O(4) bond length is 3.02 Å. The Np(4)-O(5) bond length is 3.02 Å. The Np(4)-O(6) bond length is 3.23 Å. The Np(4)-O(7) bond length is 3.22 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a bent 120 degrees geometry to one O(5), one O(6), and one O(7) atom. The Ir(1)-O(5) bond length is 2.77 Å. The Ir(1)-O(6) bond length is 1.47 Å. The Ir(1)-O(7) bond length is 1.47 Å. In the second Ir site, Ir(2) is bonded in a distorted single-bond geometry to one Np(3), one O(2), and one O(8) atom. The Ir(2)-O(2) bond length is 1.45 Å. The Ir(2)-O(8) bond length is 2.55 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Np(1), one Np(3), one Np(4), one O(2), and one O(8) atom. The O(1)-O(2) bond length is 1.75 Å. The O(1)-O(8) bond length is 1.58 Å. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Np(1), one Np(4), one Ir(2), and one O(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Np(2), one Np(3), and one O(5) atom. The O(3)-O(5) bond length is 1.75 Å. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Np(4), one O(5), and one O(8) atom. The O(4)-O(5) bond length is 1.58 Å. The O(4)-O(8) bond length is 1.13 Å. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Np(2), one Np(3), one Np(4), one Ir(1), one O(3), and one O(4) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Np(3), one Np(4), and one Ir(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Np(2), one Np(3), one Np(4), and one Ir(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Np(3), one Ir(2), one O(1), and one O(4) atom.