data_YNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   5.16
_cell_angle_alpha   111.19
_cell_angle_beta   111.19
_cell_angle_gamma   114.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YNbO4
_chemical_formula_sum   'Y2 Nb2 O8'
_cell_volume   152.76
_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
  Y  Y0  1  0.72  0.12  0.96  1.0
  Y  Y1  1  0.0  0.88  0.88  1.0
  Nb  Nb2  1  0.72  0.81  0.96  1.0
  Nb  Nb3  1  0.0  0.19  0.88  1.0
  O  O4  1  0.44  0.35  0.55  1.0
  O  O5  1  0.56  0.35  0.22  1.0
  O  O6  1  0.28  0.65  0.3  1.0
  O  O7  1  0.16  0.65  0.62  1.0
  O  O8  1  0.07  0.65  0.06  1.0
  O  O9  1  0.93  0.65  0.71  1.0
  O  O10  1  0.65  0.35  0.79  1.0
  O  O11  1  0.79  0.35  0.13  1.0

data_YNbO4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.16
_cell_length_b   5.35
_cell_length_c   6.6
_cell_angle_alpha   112.15
_cell_angle_beta   111.19
_cell_angle_gamma   94.13
_symmetry_Int_Tables_number   2
_chemical_formula_structural   YNbO4
_chemical_formula_sum   'Y2 Nb2 O8'
_cell_volume   152.76
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Y  Y0  2  0.42  0.88  0.24  1.0
  Nb  Nb1  2  0.27  0.81  0.45  1.0
  O  O2  2  0.01  0.65  0.94  1.0
  O  O3  2  0.22  0.35  0.26  1.0
  O  O4  2  0.36  0.65  0.07  1.0
  O  O5  2  0.45  0.65  0.85  1.0

Y Y Nb Nb O O O O O O O O
Y Y Nb Nb O O O O O O O O 0 11 o o + 0 2 o - o 0 3 + o o 1 9 - o o 1 2 - o o 1 3 o + o 2 4 o o o 3 6 o o + 4 10 o o o 4 5 o o o 5 11 o o o 5 9 o o o 6 8 o o o 6 7 o o o 7 11 - o o 7 9 - o o 8 9 - o - 10 11 o o + 
YNbO4 crystallizes in the triclinic P-1 space group. Y(1) is bonded in a single-bond geometry to two equivalent Nb(1), one O(1), one O(2), one O(3), and one O(4) atom. There is one shorter (1.94 Å) and one longer (2.07 Å) Y(1)-Nb(1) bond length. The Y(1)-O(1) bond length is 2.74 Å. The Y(1)-O(2) bond length is 2.86 Å. The Y(1)-O(3) bond length is 2.15 Å. The Y(1)-O(4) bond length is 1.23 Å. Nb(1) is bonded in a 3-coordinate geometry to two equivalent Y(1), one O(1), one O(2), and two equivalent O(3) atoms. The Nb(1)-O(1) bond length is 2.24 Å. The Nb(1)-O(2) bond length is 2.92 Å. There is one shorter (2.58 Å) and one longer (2.86 Å) Nb(1)-O(3) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Y(1), one Nb(1), and one O(3) atom. The O(1)-O(3) bond length is 1.46 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Y(1), one Nb(1), and one O(4) atom. The O(2)-O(4) bond length is 1.73 Å. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Y(1), two equivalent Nb(1), one O(1), one O(3), and one O(4) atom. The O(3)-O(3) bond length is 2.03 Å. The O(3)-O(4) bond length is 1.67 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one Y(1), one O(2), and one O(3) atom.