data_Tc2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2Ir
_chemical_formula_sum   'Tc8 Ir4'
_cell_volume   182.33
_cell_formula_units_Z   4
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  0.0  0.0  0.0  1.0
  Tc  Tc5  1  0.0  0.0  0.03  1.0
  Tc  Tc6  1  0.0  0.55  0.04  1.0
  Tc  Tc7  1  0.79  0.65  0.04  1.0
  Tc  Tc8  1  0.35  0.78  0.01  1.0
  Tc  Tc9  1  0.21  0.65  0.04  1.0
  Tc  Tc10  1  0.77  0.78  0.01  1.0
  Tc  Tc11  1  0.56  0.87  0.01  1.0
  Ir  Ir0  1  0.0  0.95  0.65  1.0
  Ir  Ir1  1  0.0  0.95  0.37  1.0
  Ir  Ir2  1  0.56  0.48  0.68  1.0
  Ir  Ir3  1  0.56  0.48  0.4  1.0

data_Tc2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2Ir
_chemical_formula_sum   'Tc8 Ir4'
_cell_volume   182.33
_cell_formula_units_Z   4
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  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.0  0.0  0.03  1.0
  Tc  Tc2  1  0.0  0.55  0.04  1.0
  Tc  Tc3  1  0.21  0.65  0.04  1.0
  Tc  Tc4  1  0.35  0.78  0.01  1.0
  Tc  Tc5  1  0.56  0.87  0.01  1.0
  Tc  Tc6  1  0.77  0.78  0.01  1.0
  Tc  Tc7  1  0.79  0.65  0.04  1.0
  Ir  Ir8  1  0.0  0.95  0.37  1.0
  Ir  Ir9  1  0.0  0.95  0.65  1.0
  Ir  Ir10  1  0.56  0.48  0.4  1.0
  Ir  Ir11  1  0.56  0.48  0.68  1.0

Tc Tc Tc Tc Tc Tc Tc Tc Ir Ir Ir Ir
Tc2Ir crystallizes in the triclinic P1 space group. There are eight inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a single-bond geometry to one Tc(2), one Tc(7), and one Ir(1) atom. The Tc(1)-Tc(2) bond length is 0.22 Å. The Tc(1)-Tc(7) bond length is 1.17 Å. The Tc(1)-Ir(1) bond length is 2.80 Å. In the second Tc site, Tc(2) is bonded in a single-bond geometry to one Tc(1), one Tc(7), and one Ir(2) atom. The Tc(2)-Tc(7) bond length is 1.17 Å. The Tc(2)-Ir(2) bond length is 2.80 Å. In the third Tc site, Tc(3) is bonded in a distorted bent 150 degrees geometry to one Tc(4) and one Tc(6) atom. The Tc(3)-Tc(4) bond length is 1.39 Å. The Tc(3)-Tc(6) bond length is 0.93 Å. In the fourth Tc site, Tc(4) is bonded in a 2-coordinate geometry to one Tc(3), one Tc(7), one Ir(2), one Ir(3), and one Ir(4) atom. The Tc(4)-Tc(7) bond length is 0.74 Å. The Tc(4)-Ir(2) bond length is 3.01 Å. The Tc(4)-Ir(3) bond length is 3.10 Å. The Tc(4)-Ir(4) bond length is 3.10 Å. In the fifth Tc site, Tc(5) is bonded in a bent 150 degrees geometry to one Tc(6) and one Tc(8) atom. The Tc(5)-Tc(6) bond length is 0.70 Å. The Tc(5)-Tc(8) bond length is 0.93 Å. In the sixth Tc site, Tc(6) is bonded in a bent 150 degrees geometry to one Tc(3) and one Tc(5) atom. In the seventh Tc site, Tc(7) is bonded in a 4-coordinate geometry to one Tc(1), one Tc(2), one Tc(4), one Tc(8), and one Ir(3) atom. The Tc(7)-Tc(8) bond length is 1.39 Å. The Tc(7)-Ir(3) bond length is 3.01 Å. In the eighth Tc site, Tc(8) is bonded in a distorted bent 150 degrees geometry to one Tc(5) and one Tc(7) atom. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted rectangular see-saw-like geometry to one Tc(1), one Ir(2), and two equivalent Ir(3) atoms. The Ir(1)-Ir(2) bond length is 2.25 Å. There is one shorter (2.37 Å) and one longer (2.77 Å) Ir(1)-Ir(3) bond length. In the second Ir site, Ir(2) is bonded in a 5-coordinate geometry to one Tc(2), one Tc(4), one Ir(1), and two equivalent Ir(4) atoms. There is one shorter (2.37 Å) and one longer (2.77 Å) Ir(2)-Ir(4) bond length. In the third Ir site, Ir(3) is bonded in a 5-coordinate geometry to one Tc(4), one Tc(7), one Ir(4), and two equivalent Ir(1) atoms. The Ir(3)-Ir(4) bond length is 2.25 Å. In the fourth Ir site, Ir(4) is bonded in a distorted rectangular see-saw-like geometry to one Tc(4), one Ir(3), and two equivalent Ir(2) atoms.