data_Tc4NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc4NiIr
_chemical_formula_sum   'Tc4 Ni1 Ir1'
_cell_volume   89.97
_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
  Tc  Tc2  1  0.45  0.45  0.66  1.0
  Tc  Tc3  1  0.45  0.66  0.45  1.0
  Tc  Tc4  1  0.66  0.45  0.45  1.0
  Tc  Tc5  1  0.66  0.66  0.66  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.33  0.33  0.33  1.0

data_Tc4NiIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tc4NiIr
_chemical_formula_sum   'Tc12 Ni3 Ir3'
_cell_volume   269.92
_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
  Tc  Tc0  9  0.07  0.14  0.48  1.0
  Tc  Tc1  3  0.0  0.0  0.34  1.0
  Ni  Ni2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.67  1.0

Tc Tc Tc Tc Ni Ir
Tc Tc Tc Tc Ni Ir 0 2 o o o 0 1 o o o 0 3 o o o 0 4 + o + 0 4 o + + 0 4 o o + 0 5 o o + 0 5 o o o 1 2 o o o 1 3 o o o 1 4 + + o 1 4 o + + 1 4 o + o 1 5 o + o 1 5 o o o 2 3 o o o 2 4 + + o 2 4 + o + 2 4 + o o 2 5 + o o 2 5 o o o 3 4 + + o 3 4 + o + 3 4 o + + 3 5 + o o 3 5 o + o 3 5 o o + 4 5 - o o 4 5 o - o 4 5 o o - 
Tc4IrNi crystallizes in the trigonal R3m space group. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 2-coordinate geometry to one Tc(2), two equivalent Tc(1), two equivalent Ir(1), and three equivalent Ni(1) atoms. The Tc(1)-Tc(2) bond length is 1.82 Å. Both Tc(1)-Tc(1) bond lengths are 1.05 Å. There is one shorter (2.38 Å) and one longer (2.92 Å) Tc(1)-Ir(1) bond length. There are two shorter (3.20 Å) and one longer (3.27 Å) Tc(1)-Ni(1) bond length. In the second Tc site, Tc(2) is bonded in a 9-coordinate geometry to three equivalent Tc(1), three equivalent Ir(1), and three equivalent Ni(1) atoms. All Tc(2)-Ir(1) bond lengths are 2.91 Å. All Tc(2)-Ni(1) bond lengths are 2.90 Å. Ir(1) is bonded to three equivalent Tc(2), six equivalent Tc(1), and three equivalent Ni(1) atoms to form a mixture of edge and corner-sharing IrTc9Ni3 cuboctahedra. All Ir(1)-Ni(1) bond lengths are 2.90 Å. Ni(1) is bonded in a 15-coordinate geometry to three equivalent Tc(2), nine equivalent Tc(1), and three equivalent Ir(1) atoms.