data_TbNd2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbNd2Ag
_chemical_formula_sum   'Tb1 Nd2 Ag1'
_cell_volume   113.56
_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
  Tb  Tb3  1  0.84  0.84  0.84  1.0
  Nd  Nd1  1  0.77  0.77  0.77  1.0
  Nd  Nd2  1  0.92  0.92  0.92  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_TbNd2Ag
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   13.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TbNd2Ag
_chemical_formula_sum   'Tb3 Nd6 Ag3'
_cell_volume   340.67
_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
  Tb  Tb0  3  0.0  0.0  0.16  1.0
  Nd  Nd1  3  0.0  0.0  0.08  1.0
  Nd  Nd2  3  0.0  0.0  0.23  1.0
  Ag  Ag3  3  0.0  0.0  0.0  1.0

Tb Nd Nd Ag
Tb Nd Nd Ag 0 1 o o o 0 2 o o o 2 3 + + + 
TbNd2Ag crystallizes in the trigonal R3m space group. Tb(1) is bonded in a linear geometry to one Nd(1) and one Nd(2) atom. The Tb(1)-Nd(1) bond length is 1.04 Å. The Tb(1)-Nd(2) bond length is 1.04 Å. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to one Tb(1) and three equivalent Ag(1) atoms to form distorted corner-sharing NdTbAg3 tetrahedra. All Nd(1)-Ag(1) bond lengths are 3.40 Å. In the second Nd site, Nd(2) is bonded in a distorted linear geometry to one Tb(1) and one Ag(1) atom. The Nd(2)-Ag(1) bond length is 1.04 Å. Ag(1) is bonded in a single-bond geometry to one Nd(2) and three equivalent Nd(1) atoms.