data_NaTc4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTc4Ni
_chemical_formula_sum   'Na1 Tc4 Ni1'
_cell_volume   94.08
_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  Na0  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.51  0.71  0.51  1.0
  Tc  Tc3  1  0.71  0.51  0.51  1.0
  Tc  Tc4  1  0.71  0.71  0.71  1.0
  Tc  Tc5  1  0.51  0.51  0.71  1.0
  Ni  Ni1  1  0.41  0.41  0.41  1.0

data_NaTc4Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   12.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaTc4Ni
_chemical_formula_sum   'Na3 Tc12 Ni3'
_cell_volume   282.24
_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
  Tc  Tc1  9  0.07  0.13  0.42  1.0
  Tc  Tc2  3  0.0  0.0  0.29  1.0
  Ni  Ni3  3  0.0  0.0  0.59  1.0

Na Tc Tc Tc Tc Ni
NaTc4Ni crystallizes in the trigonal R3m space group. Na(1) is bonded in a 13-coordinate geometry to four equivalent Tc(2), six equivalent Tc(1), and three equivalent Ni(1) atoms. There are three shorter (3.00 Å) and one longer (3.63 Å) Na(1)-Tc(2) bond length. All Na(1)-Tc(1) bond lengths are 2.93 Å. All Na(1)-Ni(1) bond lengths are 3.12 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 2-coordinate geometry to two equivalent Na(1), one Tc(2), two equivalent Tc(1), and two equivalent Ni(1) atoms. The Tc(1)-Tc(2) bond length is 1.77 Å. Both Tc(1)-Tc(1) bond lengths are 1.02 Å. There is one shorter (2.11 Å) and one longer (3.19 Å) Tc(1)-Ni(1) bond length. In the second Tc site, Tc(2) is bonded in a 10-coordinate geometry to four equivalent Na(1), three equivalent Tc(1), and three equivalent Ni(1) atoms. All Tc(2)-Ni(1) bond lengths are 2.99 Å. Ni(1) is bonded in a 12-coordinate geometry to three equivalent Na(1), three equivalent Tc(2), and six equivalent Tc(1) atoms.