data_ThFe2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThFe2Tc
_chemical_formula_sum   'Th1 Fe2 Tc1'
_cell_volume   65.14
_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
  Th  Th3  1  0.19  0.19  0.19  1.0
  Fe  Fe0  1  0.79  0.79  0.79  1.0
  Fe  Fe1  1  0.6  0.6  0.6  1.0
  Tc  Tc2  1  0.0  0.0  0.0  1.0

data_ThFe2Tc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ThFe2Tc
_chemical_formula_sum   'Th3 Fe6 Tc3'
_cell_volume   195.42
_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
  Th  Th0  3  0.0  0.0  0.81  1.0
  Fe  Fe1  3  0.0  0.0  0.21  1.0
  Fe  Fe2  3  0.0  0.0  0.4  1.0
  Tc  Tc3  3  0.0  0.0  -0.0  1.0

Th Fe Fe Tc
ThTcFe2 crystallizes in the trigonal R3m space group. Th(1) is bonded in a 1-coordinate geometry to one Tc(1), three equivalent Fe(1), and three equivalent Fe(2) atoms. The Th(1)-Tc(1) bond length is 2.14 Å. All Th(1)-Fe(1) bond lengths are 2.72 Å. All Th(1)-Fe(2) bond lengths are 2.72 Å. Tc(1) is bonded in a 1-coordinate geometry to one Th(1), one Fe(1), and three equivalent Fe(2) atoms. The Tc(1)-Fe(1) bond length is 2.32 Å. All Tc(1)-Fe(2) bond lengths are 2.72 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to three equivalent Th(1), one Tc(1), and one Fe(2) atom. The Fe(1)-Fe(2) bond length is 2.14 Å. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to three equivalent Th(1), three equivalent Tc(1), and one Fe(1) atom.