data_Tc2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2BrCl
_chemical_formula_sum   'Tc2 Br1 Cl1'
_cell_volume   61.83
_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  Tc2  1  0.57  0.57  0.49  1.0
  Tc  Tc3  1  0.57  0.57  0.78  1.0
  Br  Br0  1  0.0  0.0  0.14  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Tc2BrCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tc2BrCl
_chemical_formula_sum   'Tc4 Br2 Cl2'
_cell_volume   123.65
_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  0.07  0.5  0.49  1.0
  Tc  Tc1  2  0.07  0.5  0.78  1.0
  Br  Br2  2  0.0  0.0  0.14  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Tc Tc Br Cl
Tc Tc Br Cl 0 1 o o o 2 3 o o o 
Tc2BrCl crystallizes in the monoclinic Cm space group. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 4-coordinate geometry to one Tc(2) and three equivalent Br(1) atoms. The Tc(1)-Tc(2) bond length is 1.86 Å. There is one shorter (2.92 Å) and two longer (3.15 Å) Tc(1)-Br(1) bond lengths. In the second Tc site, Tc(2) is bonded in a 5-coordinate geometry to one Tc(1) and four equivalent Cl(1) atoms. There are a spread of Tc(2)-Cl(1) bond distances ranging from 2.34-2.87 Å. Br(1) is bonded in a single-bond geometry to three equivalent Tc(1) and one Cl(1) atom. The Br(1)-Cl(1) bond length is 0.85 Å. Cl(1) is bonded in a 1-coordinate geometry to four equivalent Tc(2) and one Br(1) atom.