data_Ba(TcMo)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   138.01
_cell_angle_beta   138.01
_cell_angle_gamma   60.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(TcMo)2
_chemical_formula_sum   'Ba1 Tc2 Mo2'
_cell_volume   106.71
_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  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.0  0.23  0.68  1.0
  Tc  Tc4  1  0.23  0.0  0.68  1.0
  Mo  Mo1  1  0.0  0.0  0.8  1.0
  Mo  Mo2  1  0.0  0.0  0.93  1.0

data_Ba(TcMo)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   120.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba(TcMo)2
_chemical_formula_sum   'Ba2 Tc4 Mo4'
_cell_volume   213.42
_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  0.0  0.0  0.0  1.0
  Tc  Tc1  4  0.39  0.39  0.45  1.0
  Mo  Mo2  2  0.0  0.0  0.8  1.0
  Mo  Mo3  2  0.0  0.0  0.93  1.0

Ba Tc Tc Mo Mo
Ba Tc Tc Mo Mo 0 4 o o - 1 2 o o o 3 4 o o o 
Ba(MoTc)2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a single-bond geometry to one Mo(2) and four equivalent Tc(1) atoms. The Ba(1)-Mo(2) bond length is 0.45 Å. There are two shorter (3.33 Å) and two longer (3.58 Å) Ba(1)-Tc(1) bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 3-coordinate geometry to one Mo(2) and two equivalent Tc(1) atoms. The Mo(1)-Mo(2) bond length is 0.77 Å. Both Mo(1)-Tc(1) bond lengths are 2.05 Å. In the second Mo site, Mo(2) is bonded in a single-bond geometry to one Ba(1) and one Mo(1) atom. Tc(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Mo(1), and one Tc(1) atom. The Tc(1)-Tc(1) bond length is 1.45 Å.