data_NdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19
_cell_length_b   4.2
_cell_length_c   7.77
_cell_angle_alpha   82.81
_cell_angle_beta   74.45
_cell_angle_gamma   60.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdO3
_chemical_formula_sum   'Nd2 O6'
_cell_volume   114.79
_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  0.17  0.65  0.56  1.0
  Nd  Nd1  1  0.13  0.04  0.67  1.0
  O  O2  1  0.11  0.06  0.95  1.0
  O  O3  1  0.04  0.2  0.34  1.0
  O  O4  1  0.16  0.66  0.13  1.0
  O  O5  1  0.09  1.0  0.71  1.0
  O  O6  1  0.25  0.85  0.49  1.0
  O  O7  1  0.36  0.95  0.1  1.0

data_NdO3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.2
_cell_length_c   7.77
_cell_angle_alpha   82.81
_cell_angle_beta   74.45
_cell_angle_gamma   60.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdO3
_chemical_formula_sum   'Nd2 O6'
_cell_volume   114.79
_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  0.13  0.04  0.67  1.0
  Nd  Nd1  1  0.17  0.65  0.56  1.0
  O  O2  1  0.04  0.2  0.34  1.0
  O  O3  1  0.09  1.0  0.71  1.0
  O  O4  1  0.11  0.06  0.95  1.0
  O  O5  1  0.16  0.66  0.13  1.0
  O  O6  1  0.25  0.85  0.49  1.0
  O  O7  1  0.36  0.95  0.1  1.0

Nd Nd O O O O O O
NdO3 crystallizes in the triclinic P1 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a single-bond geometry to one O(5) and two equivalent O(2) atoms. The Nd(1)-O(5) bond length is 1.09 Å. There is one shorter (3.03 Å) and one longer (3.23 Å) Nd(1)-O(2) bond length. In the second Nd site, Nd(2) is bonded in a distorted single-bond geometry to one O(1), one O(2), one O(4), and one O(5) atom. The Nd(2)-O(1) bond length is 2.18 Å. The Nd(2)-O(2) bond length is 2.63 Å. The Nd(2)-O(4) bond length is 0.38 Å. The Nd(2)-O(5) bond length is 1.49 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Nd(2), one O(3), one O(4), and one O(6) atom. The O(1)-O(3) bond length is 2.02 Å. The O(1)-O(4) bond length is 1.95 Å. The O(1)-O(6) bond length is 1.64 Å. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Nd(2), two equivalent Nd(1), one O(5), and one O(6) atom. The O(2)-O(5) bond length is 1.78 Å. The O(2)-O(6) bond length is 2.08 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one O(1) and one O(6) atom. The O(3)-O(6) bond length is 1.73 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one Nd(2) and one O(1) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Nd(1), one Nd(2), and one O(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one O(1), one O(2), and one O(3) atom.