data_TaMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.47
_cell_length_b   9.47
_cell_length_c   9.47
_cell_angle_alpha   159.39
_cell_angle_beta   159.39
_cell_angle_gamma   29.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMo2
_chemical_formula_sum   'Ta2 Mo4'
_cell_volume   105.05
_cell_formula_units_Z   2
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
  Ta  Ta4  1  0.0  0.69  0.58  1.0
  Ta  Ta5  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.69  0.0  0.18  1.0
  Mo  Mo1  1  0.0  0.0  0.56  1.0
  Mo  Mo2  1  0.69  0.0  0.98  1.0
  Mo  Mo3  1  0.0  0.0  0.76  1.0

data_TaMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   9.47
_cell_angle_alpha   100.3
_cell_angle_beta   100.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMo2
_chemical_formula_sum   'Ta2 Mo4'
_cell_volume   105.05
_cell_formula_units_Z   2
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
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.89  0.58  0.89  1.0
  Mo  Mo2  1  0.18  0.49  0.49  1.0
  Mo  Mo3  1  0.56  0.56  0.56  1.0
  Mo  Mo4  1  0.76  0.76  0.76  1.0
  Mo  Mo5  1  0.98  0.29  0.29  1.0

Ta Ta Mo Mo Mo Mo
Ta Ta Mo Mo Mo Mo 0 5 o + o 0 1 o + + 2 3 + o o 2 4 o o - 
TaMo2 crystallizes in the triclinic P1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted single-bond geometry to two equivalent Ta(2) and one Mo(4) atom. There is one shorter (1.62 Å) and one longer (2.40 Å) Ta(1)-Ta(2) bond length. The Ta(1)-Mo(4) bond length is 1.43 Å. In the second Ta site, Ta(2) is bonded in a 4-coordinate geometry to two equivalent Ta(1), one Mo(3), and one Mo(4) atom. The Ta(2)-Mo(3) bond length is 2.72 Å. The Ta(2)-Mo(4) bond length is 2.27 Å. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 3-coordinate geometry to one Mo(3) and two equivalent Mo(2) atoms. The Mo(1)-Mo(3) bond length is 1.91 Å. There is one shorter (1.34 Å) and one longer (2.32 Å) Mo(1)-Mo(2) bond length. In the second Mo site, Mo(2) is bonded in a 3-coordinate geometry to one Mo(4) and two equivalent Mo(1) atoms. The Mo(2)-Mo(4) bond length is 1.91 Å. In the third Mo site, Mo(3) is bonded in a distorted bent 150 degrees geometry to one Ta(2) and one Mo(1) atom. In the fourth Mo site, Mo(4) is bonded in a single-bond geometry to one Ta(1), one Ta(2), and one Mo(2) atom.