data_TcNiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   121.58
_cell_angle_beta   121.58
_cell_angle_gamma   87.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcNiBr2
_chemical_formula_sum   'Tc1 Ni1 Br2'
_cell_volume   65.69
_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  Tc3  1  0.0  0.0  0.31  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.23  0.65  1.0
  Br  Br1  1  0.23  0.0  0.65  1.0

data_TcNiBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   133.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcNiBr2
_chemical_formula_sum   'Tc2 Ni2 Br4'
_cell_volume   131.38
_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  0.31  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  Br  Br2  4  0.39  0.39  0.42  1.0

Tc Ni Br Br
TcNiBr2 crystallizes in the monoclinic Cm space group. Tc(1) is bonded in a 3-coordinate geometry to one Ni(1) and two equivalent Br(1) atoms. The Tc(1)-Ni(1) bond length is 1.40 Å. Both Tc(1)-Br(1) bond lengths are 1.37 Å. Ni(1) is bonded in a 5-coordinate geometry to one Tc(1) and four equivalent Br(1) atoms. There are two shorter (2.31 Å) and two longer (3.01 Å) Ni(1)-Br(1) bond lengths. Br(1) is bonded in a distorted single-bond geometry to one Tc(1) and two equivalent Ni(1) atoms.