data_CrFeTc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFeTc4
_chemical_formula_sum   'Cr1 Fe1 Tc4'
_cell_volume   87.98
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.3  0.3  0.3  1.0
  Tc  Tc2  1  0.65  0.65  0.65  1.0
  Tc  Tc3  1  0.41  0.65  0.41  1.0
  Tc  Tc4  1  0.65  0.41  0.41  1.0
  Tc  Tc5  1  0.41  0.41  0.65  1.0

data_CrFeTc4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   12.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrFeTc4
_chemical_formula_sum   'Cr3 Fe3 Tc12'
_cell_volume   263.95
_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
  Cr  Cr0  3  0.0  0.0  0.0  1.0
  Fe  Fe1  3  0.0  0.0  0.7  1.0
  Tc  Tc2  9  0.08  0.16  0.51  1.0
  Tc  Tc3  3  0.0  0.0  0.35  1.0

Cr Fe Tc Tc Tc Tc
Cr Fe Tc Tc Tc Tc 0 4 - - o 0 4 - o - 0 4 - o o 0 3 - - o 0 3 o - - 0 3 o - o 0 2 - - o 0 2 - o - 0 2 o - - 0 5 - o - 0 5 o - - 0 5 o o - 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 2 - o o 1 2 o - o 1 2 o o - 1 5 o o - 1 5 o o o 2 5 o o o 2 4 o o o 2 3 o o o 3 5 o o o 3 4 o o o 4 5 o o o 
CrTc4Fe crystallizes in the trigonal R3m space group. Cr(1) is bonded in a 9-coordinate geometry to three equivalent Tc(1), three equivalent Tc(2), and three equivalent Fe(1) atoms. All Cr(1)-Tc(1) bond lengths are 2.89 Å. All Cr(1)-Tc(2) bond lengths are 2.89 Å. All Cr(1)-Fe(1) bond lengths are 2.92 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 9-coordinate geometry to three equivalent Cr(1), three equivalent Tc(2), and three equivalent Fe(1) atoms. All Tc(1)-Tc(2) bond lengths are 2.12 Å. All Tc(1)-Fe(1) bond lengths are 2.90 Å. In the second Tc site, Tc(2) is bonded in a 2-coordinate geometry to one Cr(1), one Tc(1), two equivalent Tc(2), and two equivalent Fe(1) atoms. Both Tc(2)-Tc(2) bond lengths are 1.22 Å. There is one shorter (2.48 Å) and one longer (2.76 Å) Tc(2)-Fe(1) bond length. Fe(1) is bonded to three equivalent Cr(1), three equivalent Tc(1), and six equivalent Tc(2) atoms to form a mixture of distorted corner and edge-sharing FeCr3Tc9 cuboctahedra.