data_TiIrW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIrW2
_chemical_formula_sum   'Ti1 Ir1 W2'
_cell_volume   62.43
_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  Ti1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.15  0.15  0.15  1.0
  W  W2  1  0.72  0.72  0.72  1.0
  W  W3  1  0.57  0.57  0.57  1.0

data_TiIrW2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   10.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiIrW2
_chemical_formula_sum   'Ti3 Ir3 W6'
_cell_volume   187.28
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ir  Ir1  3  0.0  0.0  0.85  1.0
  W  W2  3  0.0  0.0  0.28  1.0
  W  W3  3  0.0  0.0  0.43  1.0

Ti Ir W W
Ti Ir W W 0 1 o o o 2 3 o o o 
TiW2Ir crystallizes in the trigonal R3m space group. Ti(1) is bonded in a single-bond geometry to three equivalent W(2), four equivalent W(1), and one Ir(1) atom. All Ti(1)-W(2) bond lengths are 2.76 Å. There are three shorter (2.64 Å) and one longer (3.02 Å) Ti(1)-W(1) bond length. The Ti(1)-Ir(1) bond length is 1.62 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 8-coordinate geometry to four equivalent Ti(1), one W(2), and three equivalent Ir(1) atoms. The W(1)-W(2) bond length is 1.62 Å. All W(1)-Ir(1) bond lengths are 2.76 Å. In the second W site, W(2) is bonded in a 7-coordinate geometry to three equivalent Ti(1), one W(1), and three equivalent Ir(1) atoms. All W(2)-Ir(1) bond lengths are 2.76 Å. Ir(1) is bonded in a single-bond geometry to one Ti(1), three equivalent W(1), and three equivalent W(2) atoms.