data_HfSiTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiTc2
_chemical_formula_sum   'Hf1 Si1 Tc2'
_cell_volume   61.66
_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  0.03  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.59  0.59  0.35  1.0
  Tc  Tc3  1  0.59  0.59  0.71  1.0

data_HfSiTc2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfSiTc2
_chemical_formula_sum   'Hf2 Si2 Tc4'
_cell_volume   123.33
_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  0.03  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Tc  Tc2  2  0.09  0.5  0.35  1.0
  Tc  Tc3  2  0.09  0.5  0.71  1.0

Hf Si Tc Tc
Hf Si Tc Tc 0 1 o o o 0 3 - - - 1 3 - - - 2 3 o o o 
HfTc2Si crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a single-bond geometry to four Tc(1,1) and one Si(1) atom. There are a spread of Hf(1)-Tc(1,1) bond distances ranging from 2.68-3.33 Å. The Hf(1)-Si(1) bond length is 0.18 Å. There are four inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 9-coordinate geometry to four equivalent Hf(1), one Tc(2), and four equivalent Tc(1) atoms. The Tc(1)-Tc(2) bond length is 2.13 Å. All Tc(1)-Tc(1) bond lengths are 3.19 Å. In the second Tc site, Tc(2) is bonded in a 9-coordinate geometry to one Tc(1), four equivalent Tc(2), and four equivalent Si(1) atoms. All Tc(2)-Tc(2) bond lengths are 3.19 Å. There are a spread of Tc(2)-Si(1) bond distances ranging from 2.55-3.22 Å. In the third Tc site, Tc(1) is bonded in a 9-coordinate geometry to four equivalent Hf(1), one Tc(2), and four equivalent Tc(1) atoms. The Tc(1)-Tc(2) bond length is 2.13 Å. In the fourth Tc site, Tc(2) is bonded in a 9-coordinate geometry to one Tc(1), four equivalent Tc(2), and four equivalent Si(1) atoms. There are a spread of Tc(2)-Si(1) bond distances ranging from 2.55-3.22 Å. Si(1) is bonded in a single-bond geometry to one Hf(1) and four Tc(2,2) atoms.