data_NdF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   3.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdF3
_chemical_formula_sum   'Nd1 F3'
_cell_volume   44.51
_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  Nd3  1  0.81  0.81  0.81  1.0
  F  F0  1  0.22  0.22  0.22  1.0
  F  F1  1  0.0  0.0  0.0  1.0
  F  F2  1  0.41  0.41  0.41  1.0

data_NdF3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NdF3
_chemical_formula_sum   'Nd3 F9'
_cell_volume   133.52
_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  0.19  1.0
  F  F1  3  0.0  0.0  -0.0  1.0
  F  F2  3  0.0  0.0  0.59  1.0
  F  F3  3  0.0  0.0  0.78  1.0

Nd F F F
NdF3 crystallizes in the trigonal R3m space group. Nd(1) is bonded in a distorted single-bond geometry to one F(2), three equivalent F(1), and three equivalent F(3) atoms. The Nd(1)-F(2) bond length is 1.82 Å. All Nd(1)-F(1) bond lengths are 2.40 Å. All Nd(1)-F(3) bond lengths are 2.40 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Nd(1) and one F(3) atom to form distorted corner-sharing FNd3F tetrahedra. The F(1)-F(3) bond length is 1.82 Å. In the second F site, F(2) is bonded in a single-bond geometry to one Nd(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd(1) and one F(1) atom.