data_NbNi2BO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.22
_cell_length_b   8.73
_cell_length_c   4.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2BO6
_chemical_formula_sum   'Nb4 Ni8 B4 O24'
_cell_volume   404.99
_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  0.93  0.55  0.38  1.0
  Nb  Nb1  1  0.4  0.18  0.11  1.0
  Nb  Nb2  1  0.29  0.18  0.16  1.0
  Nb  Nb3  1  0.82  0.55  0.43  1.0
  Ni  Ni4  1  0.83  0.12  0.36  1.0
  Ni  Ni5  1  0.5  0.61  0.09  1.0
  Ni  Ni6  1  0.39  0.75  0.18  1.0
  Ni  Ni7  1  0.72  0.98  0.45  1.0
  Ni  Ni8  1  0.5  0.75  0.09  1.0
  Ni  Ni9  1  0.83  0.98  0.36  1.0
  Ni  Ni10  1  0.72  0.12  0.45  1.0
  Ni  Ni11  1  0.39  0.61  0.18  1.0
  B  B12  1  0.8  0.55  0.86  1.0
  B  B13  1  0.31  0.18  0.13  1.0
  B  B14  1  0.42  0.18  0.68  1.0
  B  B15  1  0.91  0.55  0.41  1.0
  O  O16  1  0.72  0.73  0.09  1.0
  O  O17  1  0.39  0.01  0.36  1.0
  O  O18  1  0.5  0.09  0.45  1.0
  O  O19  1  0.82  0.64  0.18  1.0
  O  O20  1  0.5  0.01  0.45  1.0
  O  O21  1  0.82  0.73  0.18  1.0
  O  O22  1  0.72  0.64  0.09  1.0
  O  O23  1  0.39  0.09  0.36  1.0
  O  O24  1  0.9  0.55  0.5  1.0
  O  O25  1  0.43  0.18  0.23  1.0
  O  O26  1  0.32  0.18  0.04  1.0
  O  O27  1  0.79  0.55  0.31  1.0
  O  O28  1  0.34  0.55  0.98  1.0
  O  O29  1  0.98  0.18  0.25  1.0
  O  O30  1  0.87  0.18  0.56  1.0
  O  O31  1  0.24  0.55  0.29  1.0
  O  O32  1  0.24  0.38  0.08  1.0
  O  O33  1  0.09  0.35  0.35  1.0
  O  O34  1  0.98  0.01  0.46  1.0
  O  O35  1  0.13  0.72  0.19  1.0
  O  O36  1  0.98  0.35  0.46  1.0
  O  O37  1  0.13  0.38  0.19  1.0
  O  O38  1  0.24  0.72  0.08  1.0
  O  O39  1  0.09  0.01  0.35  1.0

data_NbNi2BO6
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.54
_cell_length_b   8.73
_cell_length_c   10.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbNi2BO6
_chemical_formula_sum   'Nb4 Ni8 B4 O24'
_cell_volume   404.99
_cell_formula_units_Z   4
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
  Nb  Nb0  2  0.34  0.32  0.79  1.0
  Nb  Nb1  2  0.39  0.32  0.68  1.0
  Ni  Ni2  2  0.32  0.89  0.89  1.0
  Ni  Ni3  2  0.32  0.75  0.89  1.0
  Ni  Ni4  2  0.41  0.75  0.78  1.0
  Ni  Ni5  2  0.41  0.89  0.78  1.0
  B  B6  2  0.09  0.68  0.19  1.0
  B  B7  2  0.36  0.32  0.7  1.0
  O  O8  2  0.21  0.68  0.74  1.0
  O  O9  2  0.27  0.32  0.71  1.0
  O  O10  2  0.31  0.51  0.63  1.0
  O  O11  2  0.31  0.85  0.63  1.0
  O  O12  2  0.32  0.77  0.11  1.0
  O  O13  2  0.32  0.86  0.11  1.0
  O  O14  2  0.41  0.86  0.22  1.0
  O  O15  2  0.41  0.77  0.22  1.0
  O  O16  2  0.42  0.51  0.52  1.0
  O  O17  2  0.42  0.85  0.52  1.0
  O  O18  2  0.46  0.32  0.82  1.0
  O  O19  2  0.48  0.32  0.37  1.0

Nb Nb Nb Nb Ni Ni Ni Ni Ni Ni Ni Ni B B B B O O O O O O O O O O O O O O O O O O O O O O O O
Nb Nb Nb Nb Ni Ni Ni Ni Ni Ni Ni Ni B B B B O O O O O O O O O O O O O O O O O O O O O O O O 0 15 o o o 1 25 o o o 2 13 o o o 3 27 o o o 4 10 o o o 4 9 o - o 4 30 o o o 4 29 o o o 5 11 o o o 5 8 o o o 6 11 o o o 6 8 o o o 7 9 o o o 7 10 o + o 11 28 o o - 11 31 o o o 12 22 o o + 12 24 o o o 12 19 o o + 13 26 o o o 14 23 o o o 14 26 o o + 14 18 o o o 15 24 o o o 16 22 o o o 17 23 o o o 18 20 o o o 19 21 o o o 28 31 o o + 29 34 o o o 29 36 o o o 29 30 o o o 29 39 + o o 29 33 + o o 31 37 o o o 31 35 o o o 31 32 o o o 31 38 o o o 32 37 o o o 33 37 o o o 33 36 - o o 34 39 + o o 35 38 o o o 
Ni2NbBO6 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 single-bond geometry to one B(2), one O(12), one O(4), and one O(9) atom. The Nb(1)-B(2) bond length is 0.26 Å. The Nb(1)-O(12) bond length is 2.69 Å. The Nb(1)-O(4) bond length is 1.61 Å. The Nb(1)-O(9) bond length is 1.82 Å. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to one B(2), one O(4), one O(5), and one O(6) atom. The Nb(2)-B(2) bond length is 0.88 Å. The Nb(2)-O(4) bond length is 1.37 Å. The Nb(2)-O(5) bond length is 0.87 Å. The Nb(2)-O(6) bond length is 0.62 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Ni(2), one Ni(3), one O(7), and one O(8) atom. The Ni(1)-Ni(2) bond length is 1.18 Å. The Ni(1)-Ni(3) bond length is 1.24 Å. The Ni(1)-O(7) bond length is 1.15 Å. The Ni(1)-O(8) bond length is 1.74 Å. In the second Ni site, Ni(2) is bonded in a distorted rectangular see-saw-like geometry to one Ni(1), one Ni(4), one O(3), and one O(7) atom. The Ni(2)-Ni(4) bond length is 1.24 Å. The Ni(2)-O(3) bond length is 2.24 Å. The Ni(2)-O(7) bond length is 1.74 Å. In the third Ni site, Ni(3) is bonded in a distorted rectangular see-saw-like geometry to one Ni(1), one Ni(4), one O(11), and one O(2) atom. The Ni(3)-Ni(4) bond length is 1.18 Å. The Ni(3)-O(11) bond length is 1.63 Å. The Ni(3)-O(2) bond length is 2.34 Å. In the fourth Ni site, Ni(4) is bonded in a T-shaped geometry to one Ni(2), one Ni(3), and one O(1) atom. The Ni(4)-O(1) bond length is 2.24 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 3-coordinate geometry to one O(3), one O(4), and one O(5) atom. The B(1)-O(3) bond length is 1.54 Å. The B(1)-O(4) bond length is 1.67 Å. The B(1)-O(5) bond length is 1.93 Å. In the second B site, B(2) is bonded in a distorted bent 120 degrees geometry to one Nb(1), one Nb(2), one O(4), and one O(5) atom. The B(2)-O(4) bond length is 1.54 Å. The B(2)-O(5) bond length is 0.43 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ni(4), one O(2), and one O(3) atom. The O(1)-O(2) bond length is 1.18 Å. The O(1)-O(3) bond length is 0.76 Å. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ni(3), one O(1), and one O(4) atom. The O(2)-O(4) bond length is 0.76 Å. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ni(2), one B(1), one O(1), and one O(4) atom. The O(3)-O(4) bond length is 1.18 Å. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Nb(1), one Nb(2), one B(1), one B(2), one O(2), one O(3), and one O(6) atom. The O(4)-O(6) bond length is 1.04 Å. In the fifth O site, O(5) is bonded in a single-bond geometry to one Nb(2), one B(1), and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Nb(2) and one O(4) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Ni(1) and one Ni(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ni(1) and one O(12) atom. The O(8)-O(12) bond length is 1.89 Å. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Nb(1) and one O(10) atom. The O(9)-O(10) bond length is 1.20 Å. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one O(10) and one O(9) atom. The O(10)-O(10) bond length is 0.90 Å. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ni(3) and one O(12) atom. The O(11)-O(12) bond length is 1.20 Å. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Nb(1), one O(11), and one O(8) atom.