data_Nb2TcOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TcOs
_chemical_formula_sum   'Nb2 Tc1 Os1'
_cell_volume   64.69
_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  0.59  0.59  0.56  1.0
  Nb  Nb1  1  0.59  0.59  0.8  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.0  0.18  1.0

data_Nb2TcOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2TcOs
_chemical_formula_sum   'Nb4 Tc2 Os2'
_cell_volume   129.38
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.09  0.5  0.56  1.0
  Nb  Nb1  2  0.09  0.5  0.8  1.0
  Tc  Tc2  2  0.0  0.0  0.0  1.0
  Os  Os3  2  0.0  0.0  0.18  1.0

Nb Nb Tc Os
Nb Nb Tc Os 0 1 o o o 2 3 o o o 
Nb2TcOs crystallizes in the monoclinic Cm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 9-coordinate geometry to one Nb(2), four equivalent Nb(1), and four equivalent Os(1) atoms. The Nb(1)-Nb(2) bond length is 1.56 Å. All Nb(1)-Nb(1) bond lengths are 3.19 Å. There are a spread of Nb(1)-Os(1) bond distances ranging from 3.02-3.60 Å. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Nb(1) and four equivalent Tc(1) atoms. There are a spread of Nb(2)-Tc(1) bond distances ranging from 2.22-2.96 Å. Tc(1) is bonded in a distorted single-bond geometry to four equivalent Nb(2) and one Os(1) atom. The Tc(1)-Os(1) bond length is 1.15 Å. Os(1) is bonded in a single-bond geometry to four equivalent Nb(1) and one Tc(1) atom.