data_Fe4TcCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4TcCl
_chemical_formula_sum   'Fe4 Tc1 Cl1'
_cell_volume   79.52
_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
  Fe  Fe1  1  0.26  0.26  0.56  1.0
  Fe  Fe2  1  0.26  0.56  0.26  1.0
  Fe  Fe3  1  0.56  0.26  0.26  1.0
  Fe  Fe4  1  0.56  0.56  0.56  1.0
  Tc  Tc5  1  0.12  0.12  0.12  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Fe4TcCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe4TcCl
_chemical_formula_sum   'Fe12 Tc3 Cl3'
_cell_volume   238.55
_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
  Fe  Fe0  9  0.1  0.2  0.64  1.0
  Fe  Fe1  3  0.0  0.0  0.44  1.0
  Tc  Tc2  3  0.0  0.0  0.88  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Fe Fe Fe Fe Tc Cl
Fe Fe Fe Fe Tc Cl 0 2 o o o 0 1 o o o 0 3 o o o 0 3 o - o 0 3 - o o 1 2 o o o 1 3 o o o 1 3 o o - 1 3 - o o 2 3 o o o 2 3 o o - 2 3 o - o 3 4 o o + 3 4 o + o 3 4 + o o 3 5 o + + 3 5 + o + 3 5 + + o 4 5 o o o 
TcFe4Cl crystallizes in the trigonal R3m space group. Tc(1) is bonded in a single-bond geometry to three equivalent Fe(2) and one Cl(1) atom. All Tc(1)-Fe(2) bond lengths are 3.07 Å. The Tc(1)-Cl(1) bond length is 1.41 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 1-coordinate geometry to three equivalent Fe(2) and one Cl(1) atom. There is one shorter (2.48 Å) and two longer (2.95 Å) Fe(1)-Fe(2) bond lengths. The Fe(1)-Cl(1) bond length is 1.99 Å. In the second Fe site, Fe(2) is bonded in a 15-coordinate geometry to three equivalent Tc(1), nine equivalent Fe(1), and three equivalent Cl(1) atoms. All Fe(2)-Cl(1) bond lengths are 3.05 Å. Cl(1) is bonded in a distorted single-bond geometry to one Tc(1), three equivalent Fe(1), and three equivalent Fe(2) atoms.