data_Tc2BIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   147.42
_cell_angle_beta   127.55
_cell_angle_gamma   63.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2BIr
_chemical_formula_sum   'Tc2 B1 Ir1'
_cell_volume   49.91
_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  0.0  0.0  0.02  1.0
  Tc  Tc3  1  0.0  0.17  0.73  1.0
  B  B0  1  0.0  0.0  0.16  1.0
  Ir  Ir1  1  0.38  0.0  0.45  1.0

data_Tc2BIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.34
_cell_length_c   4.91
_cell_angle_alpha   116.22
_cell_angle_beta   106.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2BIr
_chemical_formula_sum   'Tc2 B1 Ir1'
_cell_volume   49.91
_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  Tc0  1  0.0  0.02  0.02  1.0
  Tc  Tc1  1  0.83  0.56  0.56  1.0
  B  B2  1  0.0  0.16  0.16  1.0
  Ir  Ir3  1  0.0  0.45  0.08  1.0

Tc Tc B Ir
Tc Tc B Ir 0 2 o o o 0 1 o o o 0 1 o o - 0 3 o o o 1 3 - o o 1 3 o o o 1 3 o + + 1 2 o + + 1 2 o o o 1 1 o + + 2 3 o o o 
Tc2IrB crystallizes in the triclinic P1 space group. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a single-bond geometry to one Tc(2) and one B(1) atom. The Tc(1)-Tc(2) bond length is 2.18 Å. The Tc(1)-B(1) bond length is 0.65 Å. In the second Tc site, Tc(2) is bonded in a 8-coordinate geometry to one Tc(1), two equivalent Tc(2), three equivalent Ir(1), and two equivalent B(1) atoms. Both Tc(2)-Tc(2) bond lengths are 2.75 Å. There are a spread of Tc(2)-Ir(1) bond distances ranging from 2.40-2.68 Å. There is one shorter (2.16 Å) and one longer (2.58 Å) Tc(2)-B(1) bond length. Ir(1) is bonded in a distorted single-bond geometry to three equivalent Tc(2) and one B(1) atom. The Ir(1)-B(1) bond length is 1.50 Å. B(1) is bonded in a distorted single-bond geometry to one Tc(1), two equivalent Tc(2), and one Ir(1) atom.