data_HfZrTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   145.8
_cell_angle_beta   132.0
_cell_angle_gamma   60.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrTc2
_chemical_formula_sum   'Hf1 Zr1 Tc2'
_cell_volume   71.14
_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  0.26  0.49  1.0
  Zr  Zr3  1  0.0  0.0  0.73  1.0
  Tc  Tc1  1  0.0  0.0  0.09  1.0
  Tc  Tc2  1  0.63  0.0  0.31  1.0

data_HfZrTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.52
_cell_length_c   5.56
_cell_angle_alpha   114.0
_cell_angle_beta   107.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrTc2
_chemical_formula_sum   'Hf1 Zr1 Tc2'
_cell_volume   71.14
_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  0.51  0.77  0.77  1.0
  Zr  Zr1  1  0.27  0.27  0.27  1.0
  Tc  Tc2  1  0.33  0.69  0.33  1.0
  Tc  Tc3  1  0.91  0.91  0.91  1.0

Hf Zr Tc Tc
Hf Zr Tc Tc 0 2 o o o 1 3 - o o 1 2 o o + 
HfZrTc2 crystallizes in the triclinic P1 space group. Hf(1) is bonded in a 3-coordinate geometry to one Tc(2) and two equivalent Tc(1) atoms. The Hf(1)-Tc(2) bond length is 2.23 Å. There is one shorter (1.31 Å) and one longer (2.31 Å) Hf(1)-Tc(1) bond length. Zr(1) is bonded in a distorted bent 120 degrees geometry to one Tc(1) and two equivalent Tc(2) atoms. The Zr(1)-Tc(1) bond length is 2.04 Å. There is one shorter (1.79 Å) and one longer (2.76 Å) Zr(1)-Tc(2) bond length. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and one Zr(1) atom. In the second Tc site, Tc(2) is bonded in a 3-coordinate geometry to one Hf(1) and two equivalent Zr(1) atoms.