data_HfTa2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.22
_cell_length_b   9.22
_cell_length_c   9.22
_cell_angle_alpha   19.44
_cell_angle_beta   19.44
_cell_angle_gamma   19.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Mo
_chemical_formula_sum   'Hf1 Ta2 Mo1'
_cell_volume   75.81
_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
  Hf  Hf0  1  0.0  0.0  0.56  1.0
  Ta  Ta2  1  0.0  0.0  0.99  1.0
  Ta  Ta3  1  0.0  0.0  0.13  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0

data_HfTa2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.39
_cell_length_b   3.11
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   101.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTa2Mo
_chemical_formula_sum   'Hf2 Ta4 Mo2'
_cell_volume   151.63
_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
  Hf  Hf0  2  0.0  0.0  0.44  1.0
  Ta  Ta1  2  0.0  0.0  0.01  1.0
  Ta  Ta2  2  0.0  0.0  0.87  1.0
  Mo  Mo3  2  0.0  0.0  0.0  1.0

Hf Ta Ta Mo
HfTa2Mo crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to six Hf(1,1); one Ta(1); and one Ta(2) atom to form a mixture of corner and edge-sharing HfHf6Ta2 hexagonal bipyramids. All Hf(1)-Hf(1,1) bond lengths are 3.11 Å. The Hf(1)-Ta(1) bond length is 3.96 Å. The Hf(1)-Ta(2) bond length is 3.96 Å. In the second Hf site, Hf(1) is bonded to six Hf(1,1); one Ta(1); and one Ta(2) atom to form a mixture of corner and edge-sharing HfHf6Ta2 hexagonal bipyramids. Both Hf(1)-Hf(1) bond lengths are 3.11 Å. The Hf(1)-Ta(1) bond length is 3.96 Å. The Hf(1)-Ta(2) bond length is 3.96 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a single-bond geometry to one Hf(1) and one Mo(1) atom. The Ta(1)-Mo(1) bond length is 0.12 Å. In the second Ta site, Ta(2) is bonded in a single-bond geometry to one Hf(1) and one Mo(1) atom. The Ta(2)-Mo(1) bond length is 1.18 Å. Mo(1) is bonded in a distorted linear geometry to one Ta(1) and one Ta(2) atom.