data_Ti2CoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CoIr
_chemical_formula_sum   'Ti2 Co1 Ir1'
_cell_volume   57.13
_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
  Ti  Ti2  1  0.5  0.5  0.85  1.0
  Ti  Ti3  1  0.5  0.5  0.5  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.17  1.0

data_Ti2CoIr
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   Ti2CoIr
_chemical_formula_sum   'Ti2 Co1 Ir1'
_cell_volume   57.13
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Ti  Ti0  1  0.5  0.5  0.5  1.0
  Ti  Ti1  1  0.5  0.5  0.85  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.17  1.0

Ti Ti Co Ir
Ti2IrCo crystallizes in the tetragonal P4mm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one Ti(2) and four equivalent Co(1) atoms. The Ti(1)-Ti(2) bond length is 2.21 Å. All Ti(1)-Co(1) bond lengths are 2.33 Å. In the second Ti site, Ti(2) is bonded in a 9-coordinate geometry to one Ti(1), four equivalent Ti(2), and four equivalent Ir(1) atoms. All Ti(2)-Ti(2) bond lengths are 3.00 Å. All Ti(2)-Ir(1) bond lengths are 2.96 Å. Ir(1) is bonded in a single-bond geometry to four equivalent Ti(2) and one Co(1) atom. The Ir(1)-Co(1) bond length is 1.10 Å. Co(1) is bonded in a distorted single-bond geometry to four equivalent Ti(1) and one Ir(1) atom.