data_HfTa2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   8.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Cl
_chemical_formula_sum   'Hf1 Ta2 Cl1'
_cell_volume   89.16
_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  Hf1  1  0.66  0.66  0.29  1.0
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.66  0.66  0.3  1.0
  Cl  Cl0  1  0.0  0.0  0.58  1.0

data_HfTa2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   8.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTa2Cl
_chemical_formula_sum   'Hf2 Ta4 Cl2'
_cell_volume   178.31
_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  0.16  0.5  0.29  1.0
  Ta  Ta1  2  0.0  0.0  0.0  1.0
  Ta  Ta2  2  0.16  0.5  0.3  1.0
  Cl  Cl3  2  0.0  0.0  0.58  1.0

Hf Ta Ta Cl
HfTa2Cl crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a single-bond geometry to one Ta(1) and one Ta(2) atom. The Hf(1)-Ta(1) bond length is 2.80 Å. The Hf(1)-Ta(2) bond length is 0.07 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 2-coordinate geometry to one Hf(1) and one Cl(1) atom. The Ta(1)-Cl(1) bond length is 3.40 Å. In the second Ta site, Ta(2) is bonded in a single-bond geometry to one Hf(1) and three equivalent Cl(1) atoms. There is one shorter (2.80 Å) and two longer (3.38 Å) Ta(2)-Cl(1) bond lengths. Cl(1) is bonded in a 4-coordinate geometry to one Ta(1) and three equivalent Ta(2) atoms.