data_NaFe4Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaFe4Tc
_chemical_formula_sum   'Na1 Fe4 Tc1'
_cell_volume   77.61
_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  Na4  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.23  0.54  0.54  1.0
  Fe  Fe1  1  0.54  0.54  0.23  1.0
  Fe  Fe2  1  0.54  0.23  0.54  1.0
  Fe  Fe3  1  0.23  0.23  0.23  1.0
  Tc  Tc5  1  0.69  0.69  0.69  1.0

data_NaFe4Tc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaFe4Tc
_chemical_formula_sum   'Na3 Fe12 Tc3'
_cell_volume   232.84
_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  3  0.0  0.0  0.0  1.0
  Fe  Fe1  9  0.21  0.1  0.56  1.0
  Fe  Fe2  3  0.0  0.0  0.77  1.0
  Tc  Tc3  3  0.0  0.0  0.31  1.0

Na Fe Fe Fe Fe Tc
NaTcFe4 crystallizes in the trigonal R3m space group. Na(1) is bonded in a 16-coordinate geometry to three equivalent Tc(1), four equivalent Fe(2), and nine equivalent Fe(1) atoms. All Na(1)-Tc(1) bond lengths are 2.78 Å. There is one shorter (2.68 Å) and three longer (3.02 Å) Na(1)-Fe(2) bond lengths. There are six shorter (2.74 Å) and three longer (3.29 Å) Na(1)-Fe(1) bond lengths. Tc(1) is bonded in a 6-coordinate geometry to three equivalent Na(1) and three equivalent Fe(1) atoms. All Tc(1)-Fe(1) bond lengths are 2.11 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to three equivalent Na(1), one Tc(1), and two equivalent Fe(1) atoms. Both Fe(1)-Fe(1) bond lengths are 1.50 Å. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to four equivalent Na(1) atoms.