data_BaNp2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNp2Ir
_chemical_formula_sum   'Ba1 Np2 Ir1'
_cell_volume   97.97
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Np  Np2  1  0.83  0.83  0.83  1.0
  Np  Np3  1  0.49  0.49  0.49  1.0
  Ir  Ir1  1  0.66  0.66  0.66  1.0

data_BaNp2Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaNp2Ir
_chemical_formula_sum   'Ba3 Np6 Ir3'
_cell_volume   293.91
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Ba  Ba0  3  0.0  0.0  0.0  1.0
  Np  Np1  3  0.0  0.0  0.17  1.0
  Np  Np2  3  0.0  0.0  0.51  1.0
  Ir  Ir3  3  0.0  0.0  0.34  1.0

Ba Np Np Ir
BaNp2Ir crystallizes in the trigonal R3m space group. Ba(1) is bonded to one Np(1) and three equivalent Ir(1) atoms to form distorted BaNpIr3 trigonal pyramids that share  a cornercorner with one Ir(1)Ba3Np2 trigonal bipyramid and corners with six equivalent Ba(1)NpIr3 trigonal pyramids. The Ba(1)-Np(1) bond length is 2.16 Å. All Ba(1)-Ir(1) bond lengths are 2.99 Å. There are two inequivalent Np sites. In the first Np site, Np(1) is bonded in a linear geometry to one Ba(1) and one Ir(1) atom. The Np(1)-Ir(1) bond length is 2.16 Å. In the second Np site, Np(2) is bonded in a single-bond geometry to one Ir(1) atom. The Np(2)-Ir(1) bond length is 2.16 Å. Ir(1) is bonded to three equivalent Ba(1), one Np(1), and one Np(2) atom to form distorted IrBa3Np2 trigonal bipyramids that share corners with six equivalent Ir(1)Ba3Np2 trigonal bipyramids and  a cornercorner with one Ba(1)NpIr3 trigonal pyramid.