data_FeTc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35
_cell_length_b   7.35
_cell_length_c   7.35
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeTc4
_chemical_formula_sum   'Fe4 Tc16'
_cell_volume   305.56
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.15  0.85  0.85  1.0
  Fe  Fe1  1  0.39  0.39  0.39  1.0
  Fe  Fe2  1  0.85  0.85  0.15  1.0
  Fe  Fe3  1  0.85  0.15  0.85  1.0
  Tc  Tc4  1  0.47  0.53  0.53  1.0
  Tc  Tc5  1  0.72  0.72  0.72  1.0
  Tc  Tc6  1  0.53  0.53  0.47  1.0
  Tc  Tc7  1  0.53  0.47  0.53  1.0
  Tc  Tc8  1  0.0  0.0  0.8  1.0
  Tc  Tc9  1  0.0  0.0  0.68  1.0
  Tc  Tc10  1  0.0  0.8  0.0  1.0
  Tc  Tc11  1  0.0  0.68  0.0  1.0
  Tc  Tc12  1  0.68  0.0  0.0  1.0
  Tc  Tc13  1  0.8  0.0  0.0  1.0
  Tc  Tc14  1  0.0  0.24  0.12  1.0
  Tc  Tc15  1  0.24  0.0  0.12  1.0
  Tc  Tc16  1  0.24  0.12  0.0  1.0
  Tc  Tc17  1  0.0  0.12  0.24  1.0
  Tc  Tc18  1  0.12  0.24  0.0  1.0
  Tc  Tc19  1  0.12  0.0  0.24  1.0

data_FeTc4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.0
_cell_length_b   12.0
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   FeTc4
_chemical_formula_sum   'Fe12 Tc48'
_cell_volume   916.68
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Fe  Fe0  9  0.2  0.1  0.95  1.0
  Fe  Fe1  3  0.0  0.0  0.39  1.0
  Tc  Tc2  18  0.0  0.12  0.12  1.0
  Tc  Tc3  9  0.02  0.04  0.51  1.0
  Tc  Tc4  9  0.07  0.13  0.93  1.0
  Tc  Tc5  9  0.11  0.21  0.89  1.0
  Tc  Tc6  3  0.0  0.0  0.72  1.0

Fe Fe Fe Fe Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc
Fe Fe Fe Fe Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc 0 10 o o + 0 8 o + o 0 16 o + + 0 15 o + + 1 6 o o o 1 7 o o o 1 4 o o o 2 13 o + o 2 10 + o o 2 19 + + o 2 17 + + o 3 8 + o o 3 13 o o + 3 18 + o + 3 14 + o + 4 7 o o o 4 6 o o o 4 5 o o o 5 7 o o o 5 6 o o o 6 7 o o o 8 9 o o o 8 16 o o + 8 18 o o + 10 11 o o o 10 15 o + o 10 19 o + o 12 13 o o o 13 14 + o o 13 17 + o o 14 17 o o o 14 18 o o o 15 16 o o o 15 19 o o o 16 18 o o o 17 19 o o o 
Tc4Fe is Tungsten structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Tc4Fe clusters. There are five inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 3-coordinate geometry to one Tc(2), two equivalent Tc(1), and one Fe(2) atom. The Tc(1)-Tc(2) bond length is 1.56 Å. Both Tc(1)-Tc(1) bond lengths are 0.66 Å. The Tc(1)-Fe(2) bond length is 0.96 Å. In the second Tc site, Tc(2) is bonded in a 6-coordinate geometry to three equivalent Tc(1) and three equivalent Tc(3) atoms. All Tc(2)-Tc(3) bond lengths are 2.11 Å. In the third Tc site, Tc(3) is bonded in a distorted single-bond geometry to one Tc(2), one Tc(4), two equivalent Tc(5), and two equivalent Fe(1) atoms. The Tc(3)-Tc(4) bond length is 0.86 Å. Both Tc(3)-Tc(5) bond lengths are 1.56 Å. Both Tc(3)-Fe(1) bond lengths are 1.80 Å. In the fourth Tc site, Tc(4) is bonded in a single-bond geometry to one Tc(3) atom. In the fifth Tc site, Tc(5) is bonded in a 4-coordinate geometry to one Tc(3), two equivalent Tc(5), and one Fe(1) atom. Both Tc(5)-Tc(5) bond lengths are 1.46 Å. The Tc(5)-Fe(1) bond length is 1.64 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to two equivalent Tc(3) and two equivalent Tc(5) atoms. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to three equivalent Tc(1) atoms.