data_HfTiTc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiTc4
_chemical_formula_sum   'Hf1 Ti1 Tc4'
_cell_volume   99.04
_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  0.84  0.84  0.84  1.0
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.75  0.75  0.59  1.0
  Tc  Tc2  1  0.75  0.59  0.75  1.0
  Tc  Tc3  1  0.59  0.75  0.75  1.0
  Tc  Tc4  1  0.59  0.59  0.59  1.0

data_HfTiTc4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfTiTc4
_chemical_formula_sum   'Hf3 Ti3 Tc12'
_cell_volume   297.11
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.16  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Tc  Tc2  9  0.11  0.05  0.3  1.0
  Tc  Tc3  3  0.0  0.0  0.41  1.0

Hf Ti Tc Tc Tc Tc
HfTiTc4 crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 7-coordinate geometry to one Ti(1), three equivalent Tc(1), and three equivalent Tc(2) atoms. The Hf(1)-Ti(1) bond length is 2.09 Å. All Hf(1)-Tc(1) bond lengths are 1.81 Å. All Hf(1)-Tc(2) bond lengths are 3.20 Å. Ti(1) is bonded in a distorted trigonal pyramidal geometry to one Hf(1) and three equivalent Tc(1) atoms. All Ti(1)-Tc(1) bond lengths are 2.55 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(2) is bonded in a 6-coordinate geometry to three equivalent Hf(1) and three equivalent Tc(1) atoms. All Tc(2)-Tc(1) bond lengths are 1.46 Å. In the second Tc site, Tc(1) is bonded in a 5-coordinate geometry to one Hf(1), one Ti(1), one Tc(2), and two equivalent Tc(1) atoms. Both Tc(1)-Tc(1) bond lengths are 0.84 Å.