data_CsNp2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsNp2Ni
_chemical_formula_sum   'Cs1 Np2 Ni1'
_cell_volume   94.73
_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
  Cs  Cs0  1  0.62  0.62  0.62  1.0
  Np  Np2  1  0.43  0.43  0.43  1.0
  Np  Np3  1  0.81  0.81  0.81  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0

data_CsNp2Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsNp2Ni
_chemical_formula_sum   'Cs3 Np6 Ni3'
_cell_volume   284.19
_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
  Cs  Cs0  3  0.0  0.0  0.38  1.0
  Np  Np1  3  0.0  0.0  0.19  1.0
  Np  Np2  3  0.0  0.0  0.57  1.0
  Ni  Ni3  3  0.0  0.0  -0.0  1.0

Cs Np Np Ni
Cs Np Np Ni 0 1 o o o 0 2 o o o 0 3 + + o 0 3 + o + 0 3 o + + 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 + + + 
CsNp2Ni crystallizes in the trigonal R3m space group. Cs(1) is bonded in a 5-coordinate geometry to one Np(1), one Np(2), and three equivalent Ni(1) atoms. The Cs(1)-Np(1) bond length is 2.39 Å. The Cs(1)-Np(2) bond length is 2.39 Å. All Cs(1)-Ni(1) bond lengths are 3.02 Å. There are two inequivalent Np sites. In the first Np site, Np(1) is bonded in a distorted single-bond geometry to one Cs(1) and three equivalent Ni(1) atoms. All Np(1)-Ni(1) bond lengths are 3.18 Å. In the second Np site, Np(2) is bonded in a linear geometry to one Cs(1) and one Ni(1) atom. The Np(2)-Ni(1) bond length is 2.39 Å. Ni(1) is bonded in a 7-coordinate geometry to three equivalent Cs(1), one Np(2), and three equivalent Np(1) atoms.