data_LiTc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTc2Br
_chemical_formula_sum   'Li1 Tc2 Br1'
_cell_volume   56.87
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.57  0.57  0.24  1.0
  Tc  Tc3  1  0.57  0.57  0.54  1.0
  Br  Br0  1  0.0  0.0  0.89  1.0

data_LiTc2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTc2Br
_chemical_formula_sum   'Li2 Tc4 Br2'
_cell_volume   113.74
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Tc  Tc1  2  0.07  0.5  0.24  1.0
  Tc  Tc2  2  0.07  0.5  0.54  1.0
  Br  Br3  2  0.0  0.0  0.89  1.0

Li Tc Tc Br
LiTc2Br crystallizes in the monoclinic Cm space group. Li(1) is bonded in a single-bond geometry to four equivalent Tc(1) and one Br(1) atom. There are a spread of Li(1)-Tc(1) bond distances ranging from 2.36-2.88 Å. The Li(1)-Br(1) bond length is 0.65 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 5-coordinate geometry to four equivalent Li(1) and one Tc(2) atom. The Tc(1)-Tc(2) bond length is 1.73 Å. In the second Tc site, Tc(2) is bonded in a 5-coordinate geometry to one Tc(1) and four equivalent Br(1) atoms. There are a spread of Tc(2)-Br(1) bond distances ranging from 2.79-3.24 Å. Br(1) is bonded in a single-bond geometry to one Li(1) and four equivalent Tc(2) atoms.