data_NbTcBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTcBr2
_chemical_formula_sum   'Nb1 Tc1 Br2'
_cell_volume   76.64
_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  0.37  0.37  0.37  1.0
  Tc  Tc3  1  0.69  0.69  0.69  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.06  0.06  0.06  1.0

data_NbTcBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   11.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbTcBr2
_chemical_formula_sum   'Nb3 Tc3 Br6'
_cell_volume   229.93
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.63  1.0
  Tc  Tc1  3  0.0  0.0  0.31  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0
  Br  Br3  3  0.0  0.0  0.94  1.0

Nb Tc Br Br
Nb Tc Br Br 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o + + 1 3 + o + 1 3 + + o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o o 
NbTcBr2 crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 10-coordinate geometry to four equivalent Tc(1), three equivalent Br(1), and three equivalent Br(2) atoms. There are three shorter (2.76 Å) and one longer (3.67 Å) Nb(1)-Tc(1) bond length. All Nb(1)-Br(1) bond lengths are 2.79 Å. All Nb(1)-Br(2) bond lengths are 2.76 Å. Tc(1) is bonded in a 10-coordinate geometry to four equivalent Nb(1), three equivalent Br(1), and three equivalent Br(2) atoms. All Tc(1)-Br(1) bond lengths are 2.76 Å. All Tc(1)-Br(2) bond lengths are 2.79 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to three equivalent Nb(1), three equivalent Tc(1), and one Br(2) atom. The Br(1)-Br(2) bond length is 0.67 Å. In the second Br site, Br(2) is bonded in a single-bond geometry to three equivalent Nb(1), three equivalent Tc(1), and one Br(1) atom.