data_TcSb2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   123.56
_cell_angle_beta   123.56
_cell_angle_gamma   83.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcSb2Ir
_chemical_formula_sum   'Tc1 Sb2 Ir1'
_cell_volume   71.94
_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
  Sb  Sb1  1  0.25  0.0  0.77  1.0
  Sb  Sb2  1  0.0  0.25  0.77  1.0
  Ir  Ir0  1  0.0  0.0  0.54  1.0

data_TcSb2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   4.76
_cell_angle_alpha   90.0
_cell_angle_beta   131.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcSb2Ir
_chemical_formula_sum   'Tc2 Sb4 Ir2'
_cell_volume   143.89
_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
  Sb  Sb1  4  0.36  0.13  0.48  1.0
  Ir  Ir2  2  0.46  0.0  0.46  1.0

Tc Sb Sb Ir
Tc Sb Sb Ir 0 2 o o - 0 3 o o - 0 1 o o - 1 3 o o o 2 3 o o o 
TcIrSb2 crystallizes in the monoclinic Cm space group. Tc(1) is bonded in a 6-coordinate geometry to two equivalent Ir(1) and four equivalent Sb(1) atoms. There is one shorter (2.18 Å) and one longer (2.59 Å) Tc(1)-Ir(1) bond length. There are two shorter (2.02 Å) and two longer (3.09 Å) Tc(1)-Sb(1) bond lengths. Ir(1) is bonded in a distorted L-shaped geometry to two equivalent Tc(1) and two equivalent Sb(1) atoms. Both Ir(1)-Sb(1) bond lengths are 1.09 Å. Sb(1) is bonded in a distorted single-bond geometry to two equivalent Tc(1) and one Ir(1) atom.