data_Nb2B2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2B2Os
_chemical_formula_sum   'Nb8 B8 Os4'
_cell_volume   242.51
_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  0.94  0.83  0.45  1.0
  Nb  Nb1  1  0.99  0.1  0.45  1.0
  Nb  Nb2  1  0.96  0.86  0.0  1.0
  Nb  Nb3  1  0.97  0.07  0.0  1.0
  Nb  Nb4  1  0.83  0.99  0.45  1.0
  Nb  Nb5  1  0.1  0.94  0.45  1.0
  Nb  Nb6  1  0.86  0.97  0.0  1.0
  Nb  Nb7  1  0.07  0.96  0.0  1.0
  B  B8  1  0.29  0.26  0.72  1.0
  B  B9  1  0.64  0.67  0.72  1.0
  B  B10  1  0.67  0.29  0.17  1.0
  B  B11  1  0.26  0.64  0.17  1.0
  B  B12  1  0.26  0.64  0.72  1.0
  B  B13  1  0.67  0.29  0.72  1.0
  B  B14  1  0.29  0.26  0.17  1.0
  B  B15  1  0.64  0.67  0.17  1.0
  Os  Os16  1  0.96  0.96  0.52  1.0
  Os  Os17  1  0.0  0.0  0.97  1.0
  Os  Os18  1  0.96  0.96  0.37  1.0
  Os  Os19  1  0.0  0.0  0.92  1.0

data_Nb2B2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2B2Os
_chemical_formula_sum   'Nb8 B8 Os4'
_cell_volume   242.51
_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  0.07  0.96  0.0  1.0
  Nb  Nb1  1  0.1  0.94  0.45  1.0
  Nb  Nb2  1  0.83  0.99  0.45  1.0
  Nb  Nb3  1  0.86  0.97  0.0  1.0
  Nb  Nb4  1  0.94  0.83  0.45  1.0
  Nb  Nb5  1  0.96  0.86  0.0  1.0
  Nb  Nb6  1  0.97  0.07  0.0  1.0
  Nb  Nb7  1  0.99  0.1  0.45  1.0
  B  B8  1  0.26  0.64  0.17  1.0
  B  B9  1  0.26  0.64  0.72  1.0
  B  B10  1  0.29  0.26  0.17  1.0
  B  B11  1  0.29  0.26  0.72  1.0
  B  B12  1  0.64  0.67  0.17  1.0
  B  B13  1  0.64  0.67  0.72  1.0
  B  B14  1  0.67  0.29  0.17  1.0
  B  B15  1  0.67  0.29  0.72  1.0
  Os  Os16  1  0.0  0.0  0.92  1.0
  Os  Os17  1  0.0  0.0  0.97  1.0
  Os  Os18  1  0.96  0.96  0.37  1.0
  Os  Os19  1  0.96  0.96  0.52  1.0

Nb Nb Nb Nb Nb Nb Nb Nb B B B B B B B B Os Os Os Os
Nb2OsB2 crystallizes in the triclinic P1 space group. There are eight inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to one Os(1), one Os(3), one B(2), one B(4), one B(5), and one B(8) atom. The Nb(1)-Os(1) bond length is 0.97 Å. The Nb(1)-Os(3) bond length is 0.97 Å. The Nb(1)-B(2) bond length is 2.78 Å. The Nb(1)-B(4) bond length is 2.92 Å. The Nb(1)-B(5) bond length is 2.92 Å. The Nb(1)-B(8) bond length is 2.78 Å. In the second Nb site, Nb(2) is bonded in a 2-coordinate geometry to one Os(1), one Os(3), one B(1), one B(3), and one B(7) atom. The Nb(2)-Os(1) bond length is 0.97 Å. The Nb(2)-Os(3) bond length is 0.97 Å. The Nb(2)-B(1) bond length is 2.78 Å. The Nb(2)-B(3) bond length is 2.92 Å. The Nb(2)-B(7) bond length is 2.78 Å. In the third Nb site, Nb(3) is bonded in a distorted single-bond geometry to one Os(2), one B(2), one B(4), one B(5), and one B(8) atom. The Nb(3)-Os(2) bond length is 0.87 Å. The Nb(3)-B(2) bond length is 2.92 Å. The Nb(3)-B(4) bond length is 2.55 Å. The Nb(3)-B(5) bond length is 2.95 Å. The Nb(3)-B(8) bond length is 2.52 Å. In the fourth Nb site, Nb(4) is bonded in a single-bond geometry to one Os(2), one B(3), and one B(7) atom. The Nb(4)-Os(2) bond length is 0.46 Å. The Nb(4)-B(3) bond length is 2.55 Å. The Nb(4)-B(7) bond length is 2.52 Å. In the fifth Nb site, Nb(5) is bonded in a 2-coordinate geometry to one Os(1), one Os(3), one B(2), one B(3), one B(6), and one B(8) atom. The Nb(5)-Os(1) bond length is 0.97 Å. The Nb(5)-Os(3) bond length is 0.97 Å. The Nb(5)-B(2) bond length is 2.92 Å. The Nb(5)-B(3) bond length is 2.78 Å. The Nb(5)-B(6) bond length is 2.78 Å. The Nb(5)-B(8) bond length is 2.92 Å. In the sixth Nb site, Nb(6) is bonded in a 2-coordinate geometry to one Os(1), one Os(3), one B(1), one B(4), one B(5), and one B(7) atom. The Nb(6)-Os(1) bond length is 0.97 Å. The Nb(6)-Os(3) bond length is 0.97 Å. The Nb(6)-B(1) bond length is 2.92 Å. The Nb(6)-B(4) bond length is 2.78 Å. The Nb(6)-B(5) bond length is 2.78 Å. The Nb(6)-B(7) bond length is 2.92 Å. In the seventh Nb site, Nb(7) is bonded in a distorted single-bond geometry to one Os(2), one B(2), one B(3), and one B(8) atom. The Nb(7)-Os(2) bond length is 0.84 Å. The Nb(7)-B(2) bond length is 2.95 Å. The Nb(7)-B(3) bond length is 2.52 Å. The Nb(7)-B(8) bond length is 2.55 Å. In the eighth Nb site, Nb(8) is bonded in a single-bond geometry to one Os(2), one B(4), one B(5), and one B(7) atom. The Nb(8)-Os(2) bond length is 0.50 Å. The Nb(8)-B(4) bond length is 2.52 Å. The Nb(8)-B(5) bond length is 2.92 Å. The Nb(8)-B(7) bond length is 2.55 Å. There are four inequivalent Os sites. In the first Os site, Os(1) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Nb(5), and one Nb(6) atom. In the second Os site, Os(2) is bonded in a 3-coordinate geometry to one Nb(3), one Nb(4), one Nb(7), one Nb(8), and one Os(4) atom. The Os(2)-Os(4) bond length is 0.34 Å. In the third Os site, Os(3) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Nb(5), and one Nb(6) atom. In the fourth Os site, Os(4) is bonded in a single-bond geometry to one Os(2) and one B(1) atom. The Os(4)-B(1) bond length is 2.70 Å. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to one Nb(2), one Nb(6), one Os(4), one B(5), and one B(6) atom. The B(1)-B(5) bond length is 2.24 Å. The B(1)-B(6) bond length is 2.24 Å. In the second B site, B(2) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(3), one Nb(5), one Nb(7), one B(5), and one B(6) atom. The B(2)-B(5) bond length is 2.24 Å. The B(2)-B(6) bond length is 2.24 Å. In the third B site, B(3) is bonded in a 6-coordinate geometry to one Nb(2), one Nb(4), one Nb(5), one Nb(7), one B(7), and one B(8) atom. The B(3)-B(7) bond length is 2.24 Å. The B(3)-B(8) bond length is 2.24 Å. In the fourth B site, B(4) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(3), one Nb(6), one Nb(8), one B(7), and one B(8) atom. The B(4)-B(7) bond length is 2.24 Å. The B(4)-B(8) bond length is 2.24 Å. In the fifth B site, B(5) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(3), one Nb(6), one Nb(8), one B(1), and one B(2) atom. In the sixth B site, B(6) is bonded in a 3-coordinate geometry to one Nb(5), one B(1), and one B(2) atom. In the seventh B site, B(7) is bonded in a 6-coordinate geometry to one Nb(2), one Nb(4), one Nb(6), one Nb(8), one B(3), and one B(4) atom. In the eighth B site, B(8) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(3), one Nb(5), one Nb(7), one B(3), and one B(4) atom.