data_CaNpV2
_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   CaNpV2
_chemical_formula_sum   'Ca1 Np1 V2'
_cell_volume   97.48
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Np  Np1  1  0.65  0.65  0.65  1.0
  V  V2  1  0.48  0.48  0.48  1.0
  V  V3  1  0.83  0.83  0.83  1.0

data_CaNpV2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaNpV2
_chemical_formula_sum   'Ca3 Np3 V6'
_cell_volume   292.43
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Np  Np1  3  0.0  0.0  0.35  1.0
  V  V2  3  0.0  0.0  0.17  1.0
  V  V3  3  0.0  0.0  0.52  1.0

Ca Np V V
Ca Np V V 0 3 - - - 1 2 o o o 1 3 o o o 
CaNpV2 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to three equivalent Np(1) and one V(2) atom. All Ca(1)-Np(1) bond lengths are 2.99 Å. The Ca(1)-V(2) bond length is 2.20 Å. Np(1) is bonded to three equivalent Ca(1), one V(1), and one V(2) atom to form distorted corner-sharing NpCa3V2 trigonal bipyramids. The Np(1)-V(1) bond length is 2.20 Å. The Np(1)-V(2) bond length is 2.20 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted single-bond geometry to one Np(1) atom. In the second V site, V(2) is bonded in a linear geometry to one Ca(1) and one Np(1) atom.