data_BaTcSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTcSb2
_chemical_formula_sum   'Ba1 Tc1 Sb2'
_cell_volume   107.25
_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
  Ba  Ba0  1  0.83  0.83  0.93  1.0
  Tc  Tc3  1  0.0  0.0  0.27  1.0
  Sb  Sb1  1  0.0  0.0  0.43  1.0
  Sb  Sb2  1  0.83  0.83  0.39  1.0

data_BaTcSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTcSb2
_chemical_formula_sum   'Ba2 Tc2 Sb4'
_cell_volume   214.49
_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
  Ba  Ba0  2  0.33  0.5  0.93  1.0
  Tc  Tc1  2  0.0  0.0  0.27  1.0
  Sb  Sb2  2  0.0  0.0  0.43  1.0
  Sb  Sb3  2  0.33  0.5  0.39  1.0

Ba Tc Sb Sb
Ba Tc Sb Sb 0 0 + o o 0 0 o + o 0 1 + + + 0 3 o o + 1 3 - - o 1 2 o o o 2 3 - - o 
BaTcSb2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BaTcSb2 clusters. Ba(1) is bonded in a distorted single-bond geometry to one Tc(1) atom. The Ba(1)-Tc(1) bond length is 2.85 Å. Tc(1) is bonded in a 3-coordinate geometry to one Ba(1), one Sb(1), and one Sb(2) atom. The Tc(1)-Sb(1) bond length is 1.30 Å. The Tc(1)-Sb(2) bond length is 1.30 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 2-coordinate geometry to one Tc(1) and one Sb(2) atom. The Sb(1)-Sb(2) bond length is 0.95 Å. In the second Sb site, Sb(2) is bonded in a 2-coordinate geometry to one Tc(1) and one Sb(1) atom.