data_Nd2ErB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2ErB
_chemical_formula_sum   'Nd2 Er1 B1'
_cell_volume   98.39
_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
  Nd  Nd2  1  0.83  0.83  0.83  1.0
  Nd  Nd3  1  0.5  0.5  0.5  1.0
  Er  Er1  1  0.66  0.66  0.66  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Nd2ErB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nd2ErB
_chemical_formula_sum   'Nd6 Er3 B3'
_cell_volume   295.18
_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
  Nd  Nd0  3  0.0  0.0  0.17  1.0
  Nd  Nd1  3  0.0  0.0  0.5  1.0
  Er  Er2  3  0.0  0.0  0.34  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Nd Nd Er B
ErNd2B crystallizes in the trigonal R3m space group. Er(1) is bonded to one Nd(1), one Nd(2), and three equivalent B(1) atoms to form ErNd2B3 trigonal bipyramids that share corners with six equivalent Er(1)Nd2B3 trigonal bipyramids and  a cornercorner with one B(1)NdEr3 trigonal pyramid. The Er(1)-Nd(1) bond length is 2.13 Å. The Er(1)-Nd(2) bond length is 2.13 Å. All Er(1)-B(1) bond lengths are 2.99 Å. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted linear geometry to one Er(1) and one B(1) atom. The Nd(1)-B(1) bond length is 2.13 Å. In the second Nd site, Nd(2) is bonded in a distorted single-bond geometry to one Er(1) atom. B(1) is bonded to three equivalent Er(1) and one Nd(1) atom to form distorted BNdEr3 trigonal pyramids that share  a cornercorner with one Er(1)Nd2B3 trigonal bipyramid and corners with six equivalent B(1)NdEr3 trigonal pyramids.