data_CeNd2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeNd2Nb
_chemical_formula_sum   'Ce1 Nd2 Nb1'
_cell_volume   116.41
_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
  Ce  Ce0  1  0.88  0.88  0.88  1.0
  Nd  Nd2  1  0.94  0.94  0.94  1.0
  Nd  Nd3  1  0.81  0.81  0.81  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0

data_CeNd2Nb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   13.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CeNd2Nb
_chemical_formula_sum   'Ce3 Nd6 Nb3'
_cell_volume   349.24
_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
  Ce  Ce0  3  0.0  0.0  0.12  1.0
  Nd  Nd1  3  0.0  0.0  0.06  1.0
  Nd  Nd2  3  0.0  0.0  0.19  1.0
  Nb  Nb3  3  0.0  0.0  -0.0  1.0

Ce Nd Nd Nb
Nd2CeNb crystallizes in the trigonal R3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a linear geometry to one Ce(1) and one Nb(1) atom. The Nd(1)-Ce(1) bond length is 0.84 Å. The Nd(1)-Nb(1) bond length is 0.84 Å. In the second Nd site, Nd(2) is bonded in a distorted single-bond geometry to one Ce(1) and three equivalent Nb(1) atoms. The Nd(2)-Ce(1) bond length is 0.84 Å. All Nd(2)-Nb(1) bond lengths are 3.73 Å. Ce(1) is bonded in a linear geometry to one Nd(1) and one Nd(2) atom. Nb(1) is bonded in a single-bond geometry to one Nd(1) and three equivalent Nd(2) atoms.