data_TcIrOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.1
_cell_length_b   9.1
_cell_length_c   9.1
_cell_angle_alpha   17.24
_cell_angle_beta   17.24
_cell_angle_gamma   17.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcIrOs2
_chemical_formula_sum   'Tc1 Ir1 Os2'
_cell_volume   57.68
_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  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.44  1.0
  Os  Os1  1  0.0  0.0  0.14  1.0
  Os  Os2  1  0.0  0.0  0.74  1.0

data_TcIrOs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.72
_cell_length_b   2.73
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   99.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcIrOs2
_chemical_formula_sum   'Tc2 Ir2 Os4'
_cell_volume   115.36
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Os  Os1  2  0.0  0.0  0.26  1.0
  Ir  Ir2  2  0.0  0.0  0.56  1.0
  Os  Os3  2  0.0  0.0  0.86  1.0

Tc Ir Os Os
TcOs2Ir crystallizes in the monoclinic Cm space group. Tc(1) is bonded in a distorted single-bond geometry to one Os(1) and one Os(2) atom. The Tc(1)-Os(1) bond length is 1.27 Å. The Tc(1)-Os(2) bond length is 2.41 Å. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a single-bond geometry to one Tc(1) and one Ir(1) atom. The Os(1)-Ir(1) bond length is 2.71 Å. In the second Os site, Os(2) is bonded in a distorted single-bond geometry to one Tc(1) and one Ir(1) atom. The Os(2)-Ir(1) bond length is 2.71 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one Os(1); one Os(2); and six Ir(1,1) atoms to form a mixture of edge and corner-sharing IrIr6Os2 hexagonal bipyramids. All Ir(1)-Ir(1,1) bond lengths are 2.73 Å. In the second Ir site, Ir(1) is bonded to one Os(1); one Os(2); and six Ir(1,1) atoms to form a mixture of edge and corner-sharing IrIr6Os2 hexagonal bipyramids. The Ir(1)-Os(1) bond length is 2.71 Å. The Ir(1)-Os(2) bond length is 2.71 Å. Both Ir(1)-Ir(1) bond lengths are 2.73 Å.