The material structure described by Nd3FeO6 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted NdO7 pentagonal bipyramids that share  a cornercorner with one Nd(2)O7 hexagonal pyramid, corners with four equivalent Nd(1)O7 pentagonal bipyramids, corners with three equivalent Fe(1)O4 tetrahedra, edges with three equivalent Nd(2)O7 hexagonal pyramids, edges with two equivalent Nd(1)O7 pentagonal bipyramids,  an edgeedge with one Fe(1)O4 tetrahedra, and  a faceface with one Nd(1)O7 pentagonal bipyramid. In the second Nd site, Nd(2) is bonded to one O(1), two equivalent O(3), and four equivalent O(4) atoms to form distorted NdO7 hexagonal pyramids that share corners with two equivalent Nd(1)O7 pentagonal bipyramids,  a cornercorner with one Fe(1)O4 tetrahedra, edges with two equivalent Nd(2)O7 hexagonal pyramids, edges with six equivalent Nd(1)O7 pentagonal bipyramids, and  an edgeedge with one Fe(1)O4 tetrahedra. Fe(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 tetrahedra that share  a cornercorner with one Nd(2)O7 hexagonal pyramid, corners with six equivalent Nd(1)O7 pentagonal bipyramids,  an edgeedge with one Nd(2)O7 hexagonal pyramid, and edges with two equivalent Nd(1)O7 pentagonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Nd(2), two equivalent Nd(1), and one Fe(1) atom to form distorted ONd3Fe tetrahedra that share corners with eight equivalent O(4)Nd4 tetrahedra,  a cornercorner with one O(2)Nd4Fe trigonal bipyramid, corners with four equivalent O(3)Nd3Fe trigonal pyramids, edges with two equivalent O(2)Nd4Fe trigonal bipyramids, and edges with two equivalent O(3)Nd3Fe trigonal pyramids. In the second O site, O(2) is bonded to four equivalent Nd(1) and one Fe(1) atom to form distorted ONd4Fe trigonal bipyramids that share  a cornercorner with one O(1)Nd3Fe tetrahedra, corners with four equivalent O(4)Nd4 tetrahedra, corners with six equivalent O(3)Nd3Fe trigonal pyramids, edges with two equivalent O(1)Nd3Fe tetrahedra, edges with two equivalent O(4)Nd4 tetrahedra, edges with two equivalent O(2)Nd4Fe trigonal bipyramids, and edges with two equivalent O(3)Nd3Fe trigonal pyramids. In the third O site, O(3) is bonded to one Nd(2), two equivalent Nd(1), and one Fe(1) atom to form distorted ONd3Fe trigonal pyramids that share corners with two equivalent O(1)Nd3Fe tetrahedra, corners with six equivalent O(4)Nd4 tetrahedra, corners with three equivalent O(2)Nd4Fe trigonal bipyramids, corners with two equivalent O(3)Nd3Fe trigonal pyramids,  an edgeedge with one O(1)Nd3Fe tetrahedra,  an edgeedge with one O(4)Nd4 tetrahedra,  an edgeedge with one O(2)Nd4Fe trigonal bipyramid, and  an edgeedge with one O(3)Nd3Fe trigonal pyramid. In the fourth O site, O(4) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with two equivalent O(4)Nd4 tetrahedra, corners with four equivalent O(1)Nd3Fe tetrahedra, corners with two equivalent O(2)Nd4Fe trigonal bipyramids, corners with six equivalent O(3)Nd3Fe trigonal pyramids, edges with three equivalent O(4)Nd4 tetrahedra,  an edgeedge with one O(2)Nd4Fe trigonal bipyramid, and  an edgeedge with one O(3)Nd3Fe trigonal pyramid. is represented by the CIF file [CIF]
data_Nd3FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.381
_cell_length_b   7.381
_cell_length_c   5.620
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   102.843
_symmetry_Int_Tables_number   1
_cell_volume   298.498
_cell_formula_units_Z   2
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  0.201  0.413  0.032  1.0
  Nd  Nd1  1  0.799  0.587  0.532  1.0
  Nd  Nd2  1  0.587  0.799  0.032  1.0
  Nd  Nd3  1  0.413  0.201  0.532  1.0
  Nd  Nd4  1  0.896  0.104  0.576  1.0
  Nd  Nd5  1  0.104  0.896  0.076  1.0
  Fe  Fe6  1  0.309  0.691  0.500  1.0
  Fe  Fe7  1  0.691  0.309  0.000  1.0
  O  O8  1  0.716  0.284  0.331  1.0
  O  O9  1  0.284  0.716  0.831  1.0
  O  O10  1  0.459  0.541  0.360  1.0
  O  O11  1  0.541  0.459  0.860  1.0
  O  O12  1  0.085  0.606  0.330  1.0
  O  O13  1  0.915  0.394  0.830  1.0
  O  O14  1  0.394  0.915  0.330  1.0
  O  O15  1  0.606  0.085  0.830  1.0
  O  O16  1  0.147  0.173  0.303  1.0
  O  O17  1  0.853  0.827  0.803  1.0
  O  O18  1  0.827  0.853  0.303  1.0
  O  O19  1  0.173  0.147  0.803  1.0
[/CIF]
.
The material structure described by Nd3FeO6 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted NdO7 pentagonal bipyramids that share  a cornercorner with one Nd(2)O7 hexagonal pyramid, corners with four equivalent Nd(1)O7 pentagonal bipyramids, corners with three equivalent Fe(1)O4 tetrahedra, edges with three equivalent Nd(2)O7 hexagonal pyramids, edges with two equivalent Nd(1)O7 pentagonal bipyramids,  an edgeedge with one Fe(1)O4 tetrahedra, and  a faceface with one Nd(1)O7 pentagonal bipyramid. In the second Nd site, Nd(2) is bonded to one O(1), two equivalent O(3), and four equivalent O(4) atoms to form distorted NdO7 hexagonal pyramids that share corners with two equivalent Nd(1)O7 pentagonal bipyramids,  a cornercorner with one Fe(1)O4 tetrahedra, edges with two equivalent Nd(2)O7 hexagonal pyramids, edges with six equivalent Nd(1)O7 pentagonal bipyramids, and  an edgeedge with one Fe(1)O4 tetrahedra. Fe(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 tetrahedra that share  a cornercorner with one Nd(2)O7 hexagonal pyramid, corners with six equivalent Nd(1)O7 pentagonal bipyramids,  an edgeedge with one Nd(2)O7 hexagonal pyramid, and edges with two equivalent Nd(1)O7 pentagonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Nd(2), two equivalent Nd(1), and one Fe(1) atom to form distorted ONd3Fe tetrahedra that share corners with eight equivalent O(4)Nd4 tetrahedra,  a cornercorner with one O(2)Nd4Fe trigonal bipyramid, corners with four equivalent O(3)Nd3Fe trigonal pyramids, edges with two equivalent O(2)Nd4Fe trigonal bipyramids, and edges with two equivalent O(3)Nd3Fe trigonal pyramids. In the second O site, O(2) is bonded to four equivalent Nd(1) and one Fe(1) atom to form distorted ONd4Fe trigonal bipyramids that share  a cornercorner with one O(1)Nd3Fe tetrahedra, corners with four equivalent O(4)Nd4 tetrahedra, corners with six equivalent O(3)Nd3Fe trigonal pyramids, edges with two equivalent O(1)Nd3Fe tetrahedra, edges with two equivalent O(4)Nd4 tetrahedra, edges with two equivalent O(2)Nd4Fe trigonal bipyramids, and edges with two equivalent O(3)Nd3Fe trigonal pyramids. In the third O site, O(3) is bonded to one Nd(2), two equivalent Nd(1), and one Fe(1) atom to form distorted ONd3Fe trigonal pyramids that share corners with two equivalent O(1)Nd3Fe tetrahedra, corners with six equivalent O(4)Nd4 tetrahedra, corners with three equivalent O(2)Nd4Fe trigonal bipyramids, corners with two equivalent O(3)Nd3Fe trigonal pyramids,  an edgeedge with one O(1)Nd3Fe tetrahedra,  an edgeedge with one O(4)Nd4 tetrahedra,  an edgeedge with one O(2)Nd4Fe trigonal bipyramid, and  an edgeedge with one O(3)Nd3Fe trigonal pyramid. In the fourth O site, O(4) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with two equivalent O(4)Nd4 tetrahedra, corners with four equivalent O(1)Nd3Fe tetrahedra, corners with two equivalent O(2)Nd4Fe trigonal bipyramids, corners with six equivalent O(3)Nd3Fe trigonal pyramids, edges with three equivalent O(4)Nd4 tetrahedra,  an edgeedge with one O(2)Nd4Fe trigonal bipyramid, and  an edgeedge with one O(3)Nd3Fe trigonal pyramid. is represented by the CIF file [CIF]
data_Nd3FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.381
_cell_length_b   7.381
_cell_length_c   5.620
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   102.843
_symmetry_Int_Tables_number   1
_cell_volume   298.498
_cell_formula_units_Z   2
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  0.201  0.413  0.032  1.0
  Nd  Nd1  1  0.799  0.587  0.532  1.0
  Nd  Nd2  1  0.587  0.799  0.032  1.0
  Nd  Nd3  1  0.413  0.201  0.532  1.0
  Nd  Nd4  1  0.896  0.104  0.576  1.0
  Nd  Nd5  1  0.104  0.896  0.076  1.0
  Fe  Fe6  1  0.309  0.691  0.500  1.0
  Fe  Fe7  1  0.691  0.309  0.000  1.0
  O  O8  1  0.716  0.284  0.331  1.0
  O  O9  1  0.284  0.716  0.831  1.0
  O  O10  1  0.459  0.541  0.360  1.0
  O  O11  1  0.541  0.459  0.860  1.0
  O  O12  1  0.085  0.606  0.330  1.0
  O  O13  1  0.915  0.394  0.830  1.0
  O  O14  1  0.394  0.915  0.330  1.0
  O  O15  1  0.606  0.085  0.830  1.0
  O  O16  1  0.147  0.173  0.303  1.0
  O  O17  1  0.853  0.827  0.803  1.0
  O  O18  1  0.827  0.853  0.303  1.0
  O  O19  1  0.173  0.147  0.803  1.0
[/CIF]
.