data_Tc3Ir4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc3Ir4
_chemical_formula_sum   'Tc3 Ir4'
_cell_volume   105.54
_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  Tc4  1  0.49  0.0  0.46  1.0
  Tc  Tc5  1  0.76  0.15  0.46  1.0
  Tc  Tc6  1  0.24  0.15  0.46  1.0
  Ir  Ir0  1  0.0  0.0  0.73  1.0
  Ir  Ir1  1  0.0  0.0  0.2  1.0
  Ir  Ir2  1  0.0  0.87  0.0  1.0
  Ir  Ir3  1  0.49  0.44  0.0  1.0

data_Tc3Ir4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.93
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc3Ir4
_chemical_formula_sum   'Tc3 Ir4'
_cell_volume   105.54
_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  Tc0  1  0.46  0.24  0.15  1.0
  Tc  Tc1  1  0.46  0.49  0.0  1.0
  Tc  Tc2  1  0.46  0.76  0.15  1.0
  Ir  Ir3  1  0.0  -0.0  0.87  1.0
  Ir  Ir4  1  0.0  0.49  0.44  1.0
  Ir  Ir5  1  0.2  0.0  0.0  1.0
  Ir  Ir6  1  0.73  0.0  0.0  1.0

Tc Tc Tc Ir Ir Ir Ir
Tc3Ir4 crystallizes in the triclinic P1 space group. There are three inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a bent 120 degrees geometry to one Tc(2), one Tc(3), and three equivalent Ir(4) atoms. The Tc(1)-Tc(2) bond length is 1.17 Å. The Tc(1)-Tc(3) bond length is 1.73 Å. There are a spread of Tc(1)-Ir(4) bond distances ranging from 3.15-3.62 Å. In the second Tc site, Tc(2) is bonded in a 3-coordinate geometry to one Tc(1), one Ir(1), one Ir(2), and two equivalent Ir(4) atoms. The Tc(2)-Ir(1) bond length is 2.16 Å. The Tc(2)-Ir(2) bond length is 2.16 Å. There is one shorter (3.29 Å) and one longer (3.56 Å) Tc(2)-Ir(4) bond length. In the third Tc site, Tc(3) is bonded in a 2-coordinate geometry to one Tc(1), one Ir(1), one Ir(2), and two equivalent Ir(4) atoms. The Tc(3)-Ir(1) bond length is 1.68 Å. The Tc(3)-Ir(2) bond length is 1.68 Å. There is one shorter (2.63 Å) and one longer (2.95 Å) Tc(3)-Ir(4) bond length. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 3-coordinate geometry to one Tc(2), one Tc(3), one Ir(3), and two equivalent Ir(4) atoms. The Ir(1)-Ir(3) bond length is 1.48 Å. There is one shorter (2.67 Å) and one longer (3.00 Å) Ir(1)-Ir(4) bond length. In the second Ir site, Ir(2) is bonded in a 3-coordinate geometry to one Tc(2), one Tc(3), one Ir(3), and two equivalent Ir(4) atoms. The Ir(2)-Ir(3) bond length is 1.17 Å. There is one shorter (2.50 Å) and one longer (2.86 Å) Ir(2)-Ir(4) bond length. In the third Ir site, Ir(3) is bonded in a distorted bent 120 degrees geometry to one Ir(1), one Ir(2), and two equivalent Ir(4) atoms. There is one shorter (2.38 Å) and one longer (2.64 Å) Ir(3)-Ir(4) bond length. In the fourth Ir site, Ir(4) is bonded in a 13-coordinate geometry to two equivalent Tc(2), two equivalent Tc(3), three equivalent Tc(1), two equivalent Ir(1), two equivalent Ir(2), and two equivalent Ir(3) atoms.