The structure described by NdF3 crystallizes in the hexagonal P6_3/mcm space group. Nd(1) is bonded in a 12-coordinate geometry to two equivalent F(1), two equivalent F(2), and eight equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(2) is bonded in a trigonal planar geometry to three equivalent Nd(1) atoms. In the second F site, F(3) is bonded to four equivalent Nd(1) atoms to form distorted FNd4 tetrahedra that share corners with three equivalent F(1)Nd6 octahedra, corners with nineteen equivalent F(3)Nd4 tetrahedra,  an edgeedge with one F(1)Nd6 octahedra, edges with three equivalent F(3)Nd4 tetrahedra,  a faceface with one F(1)Nd6 octahedra, and  a faceface with one F(3)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-64°. In the third F site, F(1) is bonded to six equivalent Nd(1) atoms to form FNd6 octahedra that share corners with eighteen equivalent F(3)Nd4 tetrahedra, edges with six equivalent F(3)Nd4 tetrahedra, faces with two equivalent F(1)Nd6 octahedra, and faces with six equivalent F(3)Nd4 tetrahedra. is represented by the CIF file [CIF]
data_NdF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.111
_cell_length_b   7.111
_cell_length_c   7.086
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   310.281
_cell_formula_units_Z   6
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  Nd0  1  0.669  0.669  0.250  1.0
  Nd  Nd1  1  0.000  0.669  0.750  1.0
  Nd  Nd2  1  0.669  0.000  0.750  1.0
  Nd  Nd3  1  0.331  0.000  0.250  1.0
  Nd  Nd4  1  0.000  0.331  0.250  1.0
  Nd  Nd5  1  0.331  0.331  0.750  1.0
  F  F6  1  0.000  0.000  0.500  1.0
  F  F7  1  0.000  0.000  0.000  1.0
  F  F8  1  0.333  0.667  0.250  1.0
  F  F9  1  0.667  0.333  0.750  1.0
  F  F10  1  0.667  0.333  0.250  1.0
  F  F11  1  0.333  0.667  0.750  1.0
  F  F12  1  0.344  0.000  0.916  1.0
  F  F13  1  0.344  0.344  0.416  1.0
  F  F14  1  0.000  0.656  0.416  1.0
  F  F15  1  0.000  0.344  0.916  1.0
  F  F16  1  0.656  0.656  0.916  1.0
  F  F17  1  0.344  0.000  0.584  1.0
  F  F18  1  0.656  0.656  0.584  1.0
  F  F19  1  0.656  0.000  0.416  1.0
  F  F20  1  0.000  0.344  0.584  1.0
  F  F21  1  0.000  0.656  0.084  1.0
  F  F22  1  0.656  0.000  0.084  1.0
  F  F23  1  0.344  0.344  0.084  1.0
[/CIF]
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The structure described by NdF3 crystallizes in the hexagonal P6_3/mcm space group. Nd(1) is bonded in a 12-coordinate geometry to two equivalent F(1), two equivalent F(2), and eight equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(2) is bonded in a trigonal planar geometry to three equivalent Nd(1) atoms. In the second F site, F(3) is bonded to four equivalent Nd(1) atoms to form distorted FNd4 tetrahedra that share corners with three equivalent F(1)Nd6 octahedra, corners with nineteen equivalent F(3)Nd4 tetrahedra,  an edgeedge with one F(1)Nd6 octahedra, edges with three equivalent F(3)Nd4 tetrahedra,  a faceface with one F(1)Nd6 octahedra, and  a faceface with one F(3)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-64°. In the third F site, F(1) is bonded to six equivalent Nd(1) atoms to form FNd6 octahedra that share corners with eighteen equivalent F(3)Nd4 tetrahedra, edges with six equivalent F(3)Nd4 tetrahedra, faces with two equivalent F(1)Nd6 octahedra, and faces with six equivalent F(3)Nd4 tetrahedra. is represented by the CIF file [CIF]
data_NdF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.111
_cell_length_b   7.111
_cell_length_c   7.086
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   310.281
_cell_formula_units_Z   6
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  Nd0  1  0.669  0.669  0.250  1.0
  Nd  Nd1  1  0.000  0.669  0.750  1.0
  Nd  Nd2  1  0.669  0.000  0.750  1.0
  Nd  Nd3  1  0.331  0.000  0.250  1.0
  Nd  Nd4  1  0.000  0.331  0.250  1.0
  Nd  Nd5  1  0.331  0.331  0.750  1.0
  F  F6  1  0.000  0.000  0.500  1.0
  F  F7  1  0.000  0.000  0.000  1.0
  F  F8  1  0.333  0.667  0.250  1.0
  F  F9  1  0.667  0.333  0.750  1.0
  F  F10  1  0.667  0.333  0.250  1.0
  F  F11  1  0.333  0.667  0.750  1.0
  F  F12  1  0.344  0.000  0.916  1.0
  F  F13  1  0.344  0.344  0.416  1.0
  F  F14  1  0.000  0.656  0.416  1.0
  F  F15  1  0.000  0.344  0.916  1.0
  F  F16  1  0.656  0.656  0.916  1.0
  F  F17  1  0.344  0.000  0.584  1.0
  F  F18  1  0.656  0.656  0.584  1.0
  F  F19  1  0.656  0.000  0.416  1.0
  F  F20  1  0.000  0.344  0.584  1.0
  F  F21  1  0.000  0.656  0.084  1.0
  F  F22  1  0.656  0.000  0.084  1.0
  F  F23  1  0.344  0.344  0.084  1.0
[/CIF]
.