data_Nb2TcSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TcSe
_chemical_formula_sum   'Nb2 Tc1 Se1'
_cell_volume   67.71
_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  0.57  0.57  0.05  1.0
  Nb  Nb1  1  0.57  0.57  0.81  1.0
  Tc  Tc3  1  0.0  0.0  0.43  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_Nb2TcSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2TcSe
_chemical_formula_sum   'Nb4 Tc2 Se2'
_cell_volume   135.43
_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  0.07  0.5  0.05  1.0
  Nb  Nb1  2  0.07  0.5  0.81  1.0
  Tc  Tc2  2  0.0  0.0  0.43  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Nb Nb Tc Se
Nb2TcSe crystallizes in the monoclinic Cm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one Nb(2), four equivalent Tc(1), and four equivalent Se(1) atoms. The Nb(1)-Nb(2) bond length is 1.67 Å. There are a spread of Nb(1)-Tc(1) bond distances ranging from 3.22-3.63 Å. There are a spread of Nb(1)-Se(1) bond distances ranging from 1.94-2.56 Å. In the second Nb site, Nb(2) is bonded in a 2-coordinate geometry to one Nb(1), four equivalent Tc(1), and four equivalent Se(1) atoms. There are a spread of Nb(2)-Tc(1) bond distances ranging from 3.22-3.63 Å. There are a spread of Nb(2)-Se(1) bond distances ranging from 2.32-2.86 Å. Tc(1) is bonded in a 13-coordinate geometry to four equivalent Nb(1), four equivalent Nb(2), four equivalent Tc(1), and one Se(1) atom. All Tc(1)-Tc(1) bond lengths are 3.14 Å. The Tc(1)-Se(1) bond length is 2.94 Å. Se(1) is bonded in a 9-coordinate geometry to four equivalent Nb(1), four equivalent Nb(2), and one Tc(1) atom.