data_HfMgTc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMgTc4
_chemical_formula_sum   'Hf1 Mg1 Tc4'
_cell_volume   100.95
_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  0.85  0.85  0.85  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.77  0.62  0.77  1.0
  Tc  Tc3  1  0.62  0.77  0.77  1.0
  Tc  Tc4  1  0.62  0.62  0.62  1.0
  Tc  Tc5  1  0.77  0.77  0.62  1.0

data_HfMgTc4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfMgTc4
_chemical_formula_sum   'Hf3 Mg3 Tc12'
_cell_volume   302.84
_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  0.15  1.0
  Mg  Mg1  3  0.0  0.0  0.0  1.0
  Tc  Tc2  9  0.1  0.05  0.28  1.0
  Tc  Tc3  3  0.0  0.0  0.38  1.0

Hf Mg Tc Tc Tc Tc
MgHfTc4 crystallizes in the trigonal R3m space group. Mg(1) is bonded to one Hf(1), three equivalent Tc(1), and three equivalent Tc(2) atoms to form corner-sharing MgHfTc6 tetrahedra. The Mg(1)-Hf(1) bond length is 1.95 Å. All Mg(1)-Tc(1) bond lengths are 2.66 Å. All Mg(1)-Tc(2) bond lengths are 3.08 Å. Hf(1) is bonded in a 7-coordinate geometry to one Mg(1), three equivalent Tc(1), and three equivalent Tc(2) atoms. All Hf(1)-Tc(1) bond lengths are 1.69 Å. All Hf(1)-Tc(2) bond lengths are 3.31 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(2) is bonded in a 9-coordinate geometry to three equivalent Mg(1), three equivalent Hf(1), and three equivalent Tc(1) atoms. All Tc(2)-Tc(1) bond lengths are 1.36 Å. In the second Tc site, Tc(1) is bonded in a 5-coordinate geometry to one Mg(1), one Hf(1), one Tc(2), and two equivalent Tc(1) atoms. Both Tc(1)-Tc(1) bond lengths are 0.79 Å.