data_TcNiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   148.84
_cell_angle_beta   129.46
_cell_angle_gamma   60.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcNiIr2
_chemical_formula_sum   'Tc1 Ni1 Ir2'
_cell_volume   55.31
_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  Tc3  1  0.0  0.0  0.48  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.39  0.0  0.05  1.0
  Ir  Ir1  1  0.0  0.21  0.43  1.0

data_TcNiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.43
_cell_length_c   5.19
_cell_angle_alpha   115.27
_cell_angle_beta   105.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcNiIr2
_chemical_formula_sum   'Tc1 Ni1 Ir2'
_cell_volume   55.31
_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  0.0  0.48  0.48  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.05  0.66  1.0
  Ir  Ir3  1  0.79  0.21  0.21  1.0

Tc Ni Ir Ir
Tc Ni Ir Ir 0 3 o o o 0 2 o o + 1 3 o o o 1 2 o o o 
TcIr2Ni crystallizes in the triclinic P1 space group. Tc(1) is bonded in a distorted single-bond geometry to one Ir(2) and two equivalent Ir(1) atoms. The Tc(1)-Ir(2) bond length is 1.35 Å. There is one shorter (2.30 Å) and one longer (2.44 Å) Tc(1)-Ir(1) bond length. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 3-coordinate geometry to two equivalent Tc(1) and one Ni(1) atom. The Ir(1)-Ni(1) bond length is 1.88 Å. In the second Ir site, Ir(2) is bonded in a 3-coordinate geometry to one Tc(1) and two equivalent Ni(1) atoms. There is one shorter (1.39 Å) and one longer (2.17 Å) Ir(2)-Ni(1) bond length. Ni(1) is bonded in a 3-coordinate geometry to one Ir(1) and two equivalent Ir(2) atoms.