data_Nd3Al3Si3(NO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99
_cell_length_b   7.99
_cell_length_c   4.92
_cell_angle_alpha   90.68
_cell_angle_beta   90.68
_cell_angle_gamma   61.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Al3Si3(NO6)2
_chemical_formula_sum   'Nd3 Al3 Si3 N2 O12'
_cell_volume   274.97
_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  Nd0  1  0.03  0.32  0.89  1.0
  Nd  Nd1  1  0.65  0.32  0.03  1.0
  Nd  Nd2  1  0.88  0.32  0.0  1.0
  Al  Al3  1  0.41  0.94  0.36  1.0
  Al  Al4  1  0.88  0.98  0.0  1.0
  Al  Al5  1  0.28  0.94  0.56  1.0
  Si  Si6  1  0.16  0.01  0.25  1.0
  Si  Si7  1  0.53  0.01  0.67  1.0
  Si  Si8  1  0.84  0.94  0.46  1.0
  N  N9  1  0.95  0.97  0.55  1.0
  N  N10  1  0.73  0.97  0.37  1.0
  O  O11  1  0.32  0.37  0.7  1.0
  O  O12  1  0.05  0.49  0.59  1.0
  O  O13  1  0.1  0.91  0.95  1.0
  O  O14  1  0.14  0.93  0.89  1.0
  O  O15  1  0.6  0.58  0.64  1.0
  O  O16  1  0.36  0.37  0.23  1.0
  O  O17  1  0.64  0.49  0.33  1.0
  O  O18  1  0.66  0.83  0.62  1.0
  O  O19  1  0.58  0.91  0.98  1.0
  O  O20  1  0.54  0.93  0.03  1.0
  O  O21  1  0.08  0.58  0.28  1.0
  O  O22  1  0.02  0.83  0.31  1.0

data_Nd3Al3Si3(NO6)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.92
_cell_length_b   7.99
_cell_length_c   7.99
_cell_angle_alpha   61.15
_cell_angle_beta   89.32
_cell_angle_gamma   89.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Al3Si3(NO6)2
_chemical_formula_sum   'Nd3 Al3 Si3 N2 O12'
_cell_volume   274.97
_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  Nd0  1  0.0  0.12  0.68  1.0
  Nd  Nd1  1  0.03  0.35  0.68  1.0
  Nd  Nd2  1  0.89  0.97  0.68  1.0
  Al  Al3  1  0.0  0.12  0.02  1.0
  Al  Al4  1  0.36  0.59  0.06  1.0
  Al  Al5  1  0.56  0.72  0.06  1.0
  Si  Si6  1  0.25  0.84  0.99  1.0
  Si  Si7  1  0.46  0.16  0.06  1.0
  Si  Si8  1  0.67  0.47  0.99  1.0
  N  N9  1  0.37  0.27  0.03  1.0
  N  N10  1  0.55  0.05  0.03  1.0
  O  O11  1  0.03  0.46  0.07  1.0
  O  O12  1  0.23  0.64  0.63  1.0
  O  O13  1  0.28  0.92  0.42  1.0
  O  O14  1  0.31  0.98  0.17  1.0
  O  O15  1  0.33  0.36  0.51  1.0
  O  O16  1  0.59  0.95  0.51  1.0
  O  O17  1  0.62  0.34  0.17  1.0
  O  O18  1  0.64  0.4  0.42  1.0
  O  O19  1  0.7  0.68  0.63  1.0
  O  O20  1  0.89  0.86  0.07  1.0
  O  O21  1  0.95  0.9  0.09  1.0
  O  O22  1  0.98  0.42  0.09  1.0

Nd Nd Nd Al Al Al Si Si Si N N O O O O O O O O O O O O
Nd Nd Nd Al Al Al Si Si Si N N O O O O O O O O O O O O 0 2 - o + 0 12 o o o 1 2 o o o 1 17 o o o 1 16 o o o 3 5 o o o 3 6 o + o 4 14 + o - 4 13 + o - 4 22 + o o 5 6 o + o 6 14 o - - 6 13 o - - 7 18 o - o 7 11 o o o 8 10 o o o 8 9 o o o 8 22 + o o 9 22 + o o 11 12 o o o 11 16 o o o 11 16 o o + 12 21 o o o 13 14 o o o 15 17 o o o 16 21 o o o 19 20 o o + 21 22 o o o 
Nd3Si3Al3O12N2 crystallizes in the triclinic P1 space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 1-coordinate geometry to one Nd(3), one Si(1), one O(1), one O(11), and one O(2) atom. The Nd(1)-Nd(3) bond length is 1.34 Å. The Nd(1)-Si(1) bond length is 2.79 Å. The Nd(1)-O(1) bond length is 2.77 Å. The Nd(1)-O(11) bond length is 3.02 Å. The Nd(1)-O(2) bond length is 2.08 Å. In the second Nd site, Nd(2) is bonded in a 2-coordinate geometry to one Nd(3), one O(1), one O(5), one O(6), and one O(7) atom. The Nd(2)-Nd(3) bond length is 1.78 Å. The Nd(2)-O(1) bond length is 2.94 Å. The Nd(2)-O(5) bond length is 2.74 Å. The Nd(2)-O(6) bond length is 2.37 Å. The Nd(2)-O(7) bond length is 1.96 Å. In the third Nd site, Nd(3) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Si(1), one O(5), and one O(7) atom. The Nd(3)-Si(1) bond length is 2.70 Å. The Nd(3)-O(5) bond length is 2.82 Å. The Nd(3)-O(7) bond length is 2.40 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one Al(3), one Si(1), one Si(2), one O(10), and one O(8) atom. The Al(1)-Al(3) bond length is 1.43 Å. The Al(1)-Si(1) bond length is 1.85 Å. The Al(1)-Si(2) bond length is 2.00 Å. The Al(1)-O(10) bond length is 1.96 Å. The Al(1)-O(8) bond length is 2.18 Å. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to one O(12) and one O(3) atom. The Al(2)-O(12) bond length is 1.95 Å. The Al(2)-O(3) bond length is 1.63 Å. In the third Al site, Al(3) is bonded in a 3-coordinate geometry to one Al(1), one Si(1), and one O(4) atom. The Al(3)-Si(1) bond length is 1.73 Å. The Al(3)-O(4) bond length is 2.02 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Nd(1), one Nd(3), one Al(1), one Al(3), one N(1), one O(12), one O(3), and one O(4) atom. The Si(1)-N(1) bond length is 2.35 Å. The Si(1)-O(12) bond length is 2.23 Å. The Si(1)-O(3) bond length is 1.87 Å. The Si(1)-O(4) bond length is 1.92 Å. In the second Si site, Si(2) is bonded in a 2-coordinate geometry to one Al(1), one O(1), one O(8), and one O(9) atom. The Si(2)-O(1) bond length is 2.54 Å. The Si(2)-O(8) bond length is 1.37 Å. The Si(2)-O(9) bond length is 1.69 Å. In the third Si site, Si(3) is bonded in a 3-coordinate geometry to one N(1), one N(2), and one O(12) atom. The Si(3)-N(1) bond length is 1.13 Å. The Si(3)-N(2) bond length is 0.90 Å. The Si(3)-O(12) bond length is 1.50 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Si(1), one Si(3), and one O(12) atom. The N(1)-O(12) bond length is 1.56 Å. In the second N site, N(2) is bonded in a single-bond geometry to one Si(3) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Si(2), and one O(2) atom. The O(1)-O(2) bond length is 1.99 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Nd(1), one O(1), and one O(11) atom. The O(2)-O(11) bond length is 1.81 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Al(2), one Si(1), and one O(4) atom. The O(3)-O(4) bond length is 0.47 Å. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Al(3), one Si(1), and one O(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Nd(2), one Nd(3), and one O(7) atom. The O(5)-O(7) bond length is 1.66 Å. In the sixth O site, O(6) is bonded in a single-bond geometry to one Nd(2) and one O(11) atom. The O(6)-O(11) bond length is 2.05 Å. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Nd(2), one Nd(3), and one O(5) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Al(1) and one Si(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Si(2) and one O(10) atom. The O(9)-O(10) bond length is 0.37 Å. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Al(1) and one O(9) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Nd(1), one O(12), one O(2), and one O(6) atom. The O(11)-O(12) bond length is 1.76 Å. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Al(2), one Si(1), one Si(3), one N(1), and one O(11) atom.