data_VTc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VTc2Br
_chemical_formula_sum   'V1 Tc2 Br1'
_cell_volume   61.45
_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
  V  V3  1  0.0  0.0  0.5  1.0
  Tc  Tc1  1  0.0  0.0  0.16  1.0
  Tc  Tc2  1  0.48  0.48  0.7  1.0
  Br  Br0  1  0.48  0.48  0.1  1.0

data_VTc2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VTc2Br
_chemical_formula_sum   'V2 Tc4 Br2'
_cell_volume   122.91
_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
  V  V0  2  0.0  0.0  0.5  1.0
  Tc  Tc1  2  0.0  0.0  0.16  1.0
  Tc  Tc2  2  0.48  0.0  0.7  1.0
  Br  Br3  2  0.48  0.0  0.1  1.0

V Tc Tc Br
V Tc Tc Br 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 2 2 + o o 2 2 o + o 2 3 o o + 
VTc2Br crystallizes in the monoclinic Cm space group. V(1) is bonded in a 5-coordinate geometry to one Tc(1) and four equivalent Tc(2) atoms. The V(1)-Tc(1) bond length is 2.35 Å. There are a spread of V(1)-Tc(2) bond distances ranging from 2.45-2.56 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded to one V(1) and four equivalent Br(1) atoms to form a mixture of distorted corner and edge-sharing TcVBr4 square pyramids. There are a spread of Tc(1)-Br(1) bond distances ranging from 2.08-2.21 Å. In the second Tc site, Tc(2) is bonded in a 5-coordinate geometry to four equivalent V(1) and one Br(1) atom. The Tc(2)-Br(1) bond length is 2.83 Å. Br(1) is bonded in a 5-coordinate geometry to one Tc(2) and four equivalent Tc(1) atoms.