The material described by AlNbO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(6), one O(7), and two equivalent O(2) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and two equivalent O(8) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second Al site, Al(2) is bonded to one O(2), one O(4), one O(5), one O(8), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Nb(1) and one Al(1) atom. In the second O site, O(2) is bonded to two equivalent Nb(1), one Al(1), and one Al(2) atom to form corner-sharing ONb2Al2 trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Nb(2), one Al(1), and one Al(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Nb(2) and one Al(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Al(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), and two equivalent Al(2) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb(2) and one Al(2) atom. is represented by the CIF card [CIF]
data_NbAlO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.803
_cell_length_b   6.399
_cell_length_c   12.994
_cell_angle_alpha   102.382
_cell_angle_beta   98.416
_cell_angle_gamma   72.690
_symmetry_Int_Tables_number   1
_cell_volume   293.731
_cell_formula_units_Z   4
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
  Nb  Nb0  1  0.802  0.506  0.115  1.0
  Nb  Nb1  1  0.103  0.402  0.615  1.0
  Nb  Nb2  1  0.193  0.991  0.383  1.0
  Nb  Nb3  1  0.892  0.096  0.883  1.0
  Al  Al4  1  0.094  0.900  0.092  1.0
  Al  Al5  1  0.801  0.986  0.595  1.0
  Al  Al6  1  0.901  0.597  0.405  1.0
  Al  Al7  1  0.194  0.511  0.903  1.0
  O  O8  1  0.134  0.967  0.240  1.0
  O  O9  1  0.739  0.943  0.427  1.0
  O  O10  1  0.630  0.832  0.097  1.0
  O  O11  1  0.365  0.665  0.401  1.0
  O  O12  1  0.256  0.554  0.071  1.0
  O  O13  1  0.056  0.820  0.937  1.0
  O  O14  1  0.938  0.677  0.561  1.0
  O  O15  1  0.861  0.530  0.257  1.0
  O  O16  1  0.130  0.493  0.758  1.0
  O  O17  1  0.057  0.311  0.432  1.0
  O  O18  1  0.937  0.186  0.066  1.0
  O  O19  1  0.730  0.455  0.919  1.0
  O  O20  1  0.646  0.305  0.603  1.0
  O  O21  1  0.349  0.192  0.895  1.0
  O  O22  1  0.265  0.042  0.578  1.0
  O  O23  1  0.865  0.004  0.740  1.0
[/CIF]
.
The material described by AlNbO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(6), one O(7), and two equivalent O(2) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and two equivalent O(8) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second Al site, Al(2) is bonded to one O(2), one O(4), one O(5), one O(8), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Nb(1) and one Al(1) atom. In the second O site, O(2) is bonded to two equivalent Nb(1), one Al(1), and one Al(2) atom to form corner-sharing ONb2Al2 trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Nb(2), one Al(1), and one Al(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Nb(2) and one Al(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Al(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), and two equivalent Al(2) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb(2) and one Al(2) atom. is represented by the CIF card [CIF]
data_NbAlO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.803
_cell_length_b   6.399
_cell_length_c   12.994
_cell_angle_alpha   102.382
_cell_angle_beta   98.416
_cell_angle_gamma   72.690
_symmetry_Int_Tables_number   1
_cell_volume   293.731
_cell_formula_units_Z   4
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
  Nb  Nb0  1  0.802  0.506  0.115  1.0
  Nb  Nb1  1  0.103  0.402  0.615  1.0
  Nb  Nb2  1  0.193  0.991  0.383  1.0
  Nb  Nb3  1  0.892  0.096  0.883  1.0
  Al  Al4  1  0.094  0.900  0.092  1.0
  Al  Al5  1  0.801  0.986  0.595  1.0
  Al  Al6  1  0.901  0.597  0.405  1.0
  Al  Al7  1  0.194  0.511  0.903  1.0
  O  O8  1  0.134  0.967  0.240  1.0
  O  O9  1  0.739  0.943  0.427  1.0
  O  O10  1  0.630  0.832  0.097  1.0
  O  O11  1  0.365  0.665  0.401  1.0
  O  O12  1  0.256  0.554  0.071  1.0
  O  O13  1  0.056  0.820  0.937  1.0
  O  O14  1  0.938  0.677  0.561  1.0
  O  O15  1  0.861  0.530  0.257  1.0
  O  O16  1  0.130  0.493  0.758  1.0
  O  O17  1  0.057  0.311  0.432  1.0
  O  O18  1  0.937  0.186  0.066  1.0
  O  O19  1  0.730  0.455  0.919  1.0
  O  O20  1  0.646  0.305  0.603  1.0
  O  O21  1  0.349  0.192  0.895  1.0
  O  O22  1  0.265  0.042  0.578  1.0
  O  O23  1  0.865  0.004  0.740  1.0
[/CIF]
.