data_NbB2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbB2Os
_chemical_formula_sum   'Nb1 B2 Os1'
_cell_volume   47.29
_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
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.5  0.57  0.94  1.0
  B  B1  1  0.58  0.57  0.86  1.0
  Os  Os3  1  0.54  0.0  0.4  1.0

data_NbB2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   4.8
_cell_angle_alpha   90.75
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbB2Os
_chemical_formula_sum   'Nb1 B2 Os1'
_cell_volume   47.29
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.43  0.42  0.14  1.0
  B  B2  1  0.43  0.5  0.06  1.0
  Os  Os3  1  0.0  0.46  0.6  1.0

Nb B B Os
Nb B B Os 0 2 - - - 0 2 - o - 0 2 o - - 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 3 - o o 0 3 o o o 0 3 - o - 1 2 o o o 1 3 o + + 1 3 o + o 1 3 o o + 1 3 o o o 2 3 o + + 2 3 o + o 2 3 o o + 2 3 o o o 3 3 + o o 3 3 o + o 
NbOsB2 crystallizes in the triclinic P1 space group. Nb(1) is bonded in a 6-coordinate geometry to four equivalent Os(1), two equivalent B(1), and two equivalent B(2) atoms. There are a spread of Nb(1)-Os(1) bond distances ranging from 2.42-3.36 Å. There is one shorter (2.10 Å) and one longer (2.39 Å) Nb(1)-B(1) bond length. There is one shorter (2.00 Å) and one longer (2.31 Å) Nb(1)-B(2) bond length. Os(1) is bonded in a 12-coordinate geometry to four equivalent Nb(1), four equivalent Os(1), two equivalent B(1), and two equivalent B(2) atoms. All Os(1)-Os(1) bond lengths are 3.14 Å. There is one shorter (2.60 Å) and one longer (2.85 Å) Os(1)-B(1) bond length. There is one shorter (2.60 Å) and one longer (2.85 Å) Os(1)-B(2) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to two equivalent Nb(1), two equivalent Os(1), and one B(2) atom. The B(1)-B(2) bond length is 0.45 Å. In the second B site, B(2) is bonded in a distorted single-bond geometry to two equivalent Nb(1), two equivalent Os(1), and one B(1) atom.