data_Tc4AsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc4AsIr
_chemical_formula_sum   'Tc4 As1 Ir1'
_cell_volume   94.91
_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  0.52  0.72  0.52  1.0
  Tc  Tc3  1  0.72  0.52  0.52  1.0
  Tc  Tc4  1  0.72  0.72  0.72  1.0
  Tc  Tc5  1  0.52  0.52  0.72  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.43  0.43  0.43  1.0

data_Tc4AsIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tc4AsIr
_chemical_formula_sum   'Tc12 As3 Ir3'
_cell_volume   284.72
_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  0.41  1.0
  Tc  Tc1  3  0.0  0.0  0.28  1.0
  As  As2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.57  1.0

Tc Tc Tc Tc As Ir
Tc Tc Tc Tc As Ir 0 3 o o o 0 1 o o o 0 2 o o o 0 4 + + o 0 4 o + + 0 5 o o o 1 3 o o o 1 2 o o o 1 4 + + o 1 4 + o + 1 5 o o o 2 3 o o o 2 4 + + + 2 4 + + o 2 4 + o + 2 4 o + + 3 4 + o + 3 4 o + + 3 5 o o o 4 5 - o o 4 5 o - o 4 5 o o - 
Tc4IrAs 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 two equivalent As(1) atoms. The Tc(1)-Tc(2) bond length is 1.83 Å. Both Tc(1)-Tc(1) bond lengths are 1.05 Å. There is one shorter (2.04 Å) and one longer (3.24 Å) Tc(1)-Ir(1) bond length. Both Tc(1)-As(1) bond lengths are 2.89 Å. 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 As(1) atoms. All Tc(2)-Ir(1) bond lengths are 3.00 Å. All Tc(2)-As(1) bond lengths are 3.04 Å. Ir(1) is bonded in a 12-coordinate geometry to three equivalent Tc(2), six equivalent Tc(1), and three equivalent As(1) atoms. All Ir(1)-As(1) bond lengths are 3.20 Å. As(1) is bonded in a 12-coordinate geometry to three equivalent Tc(2), six equivalent Tc(1), and three equivalent Ir(1) atoms.