data_Na4FeTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4FeTc
_chemical_formula_sum   'Na4 Fe1 Tc1'
_cell_volume   112.26
_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
  Na  Na1  1  0.79  0.79  0.87  1.0
  Na  Na2  1  0.79  0.87  0.79  1.0
  Na  Na3  1  0.87  0.79  0.79  1.0
  Na  Na4  1  0.87  0.87  0.87  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Tc  Tc5  1  0.74  0.74  0.74  1.0

data_Na4FeTc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   13.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na4FeTc
_chemical_formula_sum   'Na12 Fe3 Tc3'
_cell_volume   336.79
_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
  Na  Na0  9  0.03  0.06  0.19  1.0
  Na  Na1  3  0.0  0.0  0.13  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Tc  Tc3  3  0.0  0.0  0.26  1.0

Na Na Na Na Fe Tc
Na Na Na Na Fe Tc 0 2 o o o 0 1 o o o 0 3 o o o 0 5 o o o 1 2 o o o 1 3 o o o 1 5 o o o 2 3 o o o 2 5 o o o 3 4 + + + 
Na3TcNaFe is diamond structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Na3Tc clusters and three NaFe clusters. In each Na3Tc cluster, Na(1) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one Tc(1) atom. Both Na(1)-Na(1) bond lengths are 0.46 Å. The Na(1)-Tc(1) bond length is 0.98 Å. Tc(1) is bonded in a 3-coordinate geometry to three equivalent Na(1) atoms. In each NaFe cluster, Na(2) is bonded in a single-bond geometry to one Fe(1) atom. The Na(2)-Fe(1) bond length is 1.70 Å. Fe(1) is bonded in a single-bond geometry to one Na(2) atom.