data_HfCoTc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCoTc4
_chemical_formula_sum   'Hf1 Co1 Tc4'
_cell_volume   95.35
_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  0.81  0.81  0.81  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.71  0.71  0.54  1.0
  Tc  Tc3  1  0.71  0.54  0.71  1.0
  Tc  Tc4  1  0.54  0.71  0.71  1.0
  Tc  Tc5  1  0.54  0.54  0.54  1.0

data_HfCoTc4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfCoTc4
_chemical_formula_sum   'Hf3 Co3 Tc12'
_cell_volume   286.04
_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  0.19  1.0
  Co  Co1  3  0.0  0.0  0.0  1.0
  Tc  Tc2  9  0.12  0.06  0.34  1.0
  Tc  Tc3  3  0.0  0.0  0.46  1.0

Hf Co Tc Tc Tc Tc
Hf Co Tc Tc Tc Tc 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + + 1 2 - - o 1 3 - o - 1 4 o - - 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
HfTc4Co crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 7-coordinate geometry to three equivalent Tc(1), three equivalent Tc(2), and one Co(1) atom. All Hf(1)-Tc(1) bond lengths are 2.05 Å. All Hf(1)-Tc(2) bond lengths are 3.05 Å. The Hf(1)-Co(1) bond length is 2.35 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 1.58 Å. In the second Tc site, Tc(1) is bonded in a 5-coordinate geometry to one Hf(1), one Tc(2), two equivalent Tc(1), and one Co(1) atom. Both Tc(1)-Tc(1) bond lengths are 0.91 Å. The Tc(1)-Co(1) bond length is 2.44 Å. Co(1) is bonded in a distorted trigonal pyramidal geometry to one Hf(1) and three equivalent Tc(1) atoms.