data_Tc3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc3Br
_chemical_formula_sum   'Tc3 Br1'
_cell_volume   62.2
_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
  Tc  Tc1  1  0.49  0.49  0.19  1.0
  Tc  Tc2  1  0.0  0.0  0.52  1.0
  Tc  Tc3  1  0.49  0.49  0.84  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Tc3Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tc3Br
_chemical_formula_sum   'Tc6 Br2'
_cell_volume   124.4
_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
  Tc  Tc0  2  0.0  0.0  0.52  1.0
  Tc  Tc1  2  0.49  0.0  0.19  1.0
  Tc  Tc2  2  0.49  0.0  0.84  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Tc Tc Tc Br
Tc3Br crystallizes in the monoclinic Cm space group. There are three inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 4-coordinate geometry to four equivalent Tc(2) and four equivalent Br(1) atoms. There are a spread of Tc(1)-Tc(2) bond distances ranging from 3.07-3.14 Å. There are a spread of Tc(1)-Br(1) bond distances ranging from 2.45-2.55 Å. In the second Tc site, Tc(2) is bonded in a 13-coordinate geometry to four equivalent Tc(1), four equivalent Tc(2), four equivalent Tc(3), and one Br(1) atom. All Tc(2)-Tc(2) bond lengths are 2.97 Å. There are a spread of Tc(2)-Tc(3) bond distances ranging from 3.07-3.14 Å. The Tc(2)-Br(1) bond length is 3.40 Å. In the third Tc site, Tc(3) is bonded in a 4-coordinate geometry to four equivalent Tc(2) and four equivalent Br(1) atoms. There are a spread of Tc(3)-Br(1) bond distances ranging from 2.33-2.43 Å. Br(1) is bonded in a body-centered cubic geometry to one Tc(2), four equivalent Tc(1), and four equivalent Tc(3) atoms.