data_VTc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   147.55
_cell_angle_beta   129.98
_cell_angle_gamma   60.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VTc2Br
_chemical_formula_sum   'V1 Tc2 Br1'
_cell_volume   60.23
_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  0.0  1.0
  Tc  Tc1  1  0.48  0.0  0.42  1.0
  Tc  Tc2  1  0.0  0.24  0.13  1.0
  Br  Br0  1  0.0  0.0  0.56  1.0

data_VTc2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.47
_cell_length_c   5.29
_cell_angle_alpha   115.01
_cell_angle_beta   106.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VTc2Br
_chemical_formula_sum   'V1 Tc2 Br1'
_cell_volume   60.23
_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  V0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.0  0.42  0.95  1.0
  Tc  Tc2  1  0.76  0.9  0.9  1.0
  Br  Br3  1  0.0  0.56  0.56  1.0

V Tc Tc Br
V Tc Tc Br 0 2 o o o 0 1 o o o 0 1 - o - 0 3 o o - 1 2 o o o 1 2 + o + 1 3 + o o 2 3 o o - 2 3 o + o 
VTc2Br crystallizes in the triclinic P1 space group. V(1) is bonded in a distorted single-bond geometry to one Tc(1), one Tc(2), and two equivalent Br(1) atoms. The V(1)-Tc(1) bond length is 2.03 Å. The V(1)-Tc(2) bond length is 0.75 Å. There is one shorter (2.34 Å) and one longer (2.95 Å) V(1)-Br(1) bond length. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 2-coordinate geometry to one V(1) and two equivalent Br(1) atoms. There is one shorter (2.37 Å) and one longer (3.03 Å) Tc(1)-Br(1) bond length. In the second Tc site, Tc(2) is bonded in a distorted single-bond geometry to one V(1) and two equivalent Br(1) atoms. There is one shorter (2.10 Å) and one longer (2.46 Å) Tc(2)-Br(1) bond length. Br(1) is bonded in a 6-coordinate geometry to two equivalent V(1), two equivalent Tc(1), and two equivalent Tc(2) atoms.