data_Ti(AlSi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   3.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(AlSi)2
_chemical_formula_sum   'Ti2 Al4 Si4'
_cell_volume   161.08
_cell_formula_units_Z   2
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  Ti8  1  0.0  0.0  0.0  1.0
  Ti  Ti9  1  0.45  0.45  0.0  1.0
  Al  Al0  1  0.54  0.98  0.0  1.0
  Al  Al1  1  0.36  0.91  0.0  1.0
  Al  Al2  1  0.91  0.54  0.0  1.0
  Al  Al3  1  0.98  0.36  0.0  1.0
  Si  Si4  1  0.16  0.61  0.7  1.0
  Si  Si5  1  0.73  0.29  0.7  1.0
  Si  Si6  1  0.29  0.16  0.7  1.0
  Si  Si7  1  0.61  0.73  0.7  1.0

data_Ti(AlSi)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   6.89
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(AlSi)2
_chemical_formula_sum   'Ti2 Al4 Si4'
_cell_volume   161.08
_cell_formula_units_Z   2
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  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.45  0.45  1.0
  Al  Al2  1  0.0  0.91  0.54  1.0
  Al  Al3  1  0.0  0.54  0.98  1.0
  Al  Al4  1  0.0  0.36  0.91  1.0
  Al  Al5  1  0.0  0.98  0.36  1.0
  Si  Si6  1  0.7  0.16  0.61  1.0
  Si  Si7  1  0.7  0.29  0.16  1.0
  Si  Si8  1  0.7  0.61  0.73  1.0
  Si  Si9  1  0.7  0.73  0.29  1.0

Ti Ti Al Al Al Al Si Si Si Si
Ti Ti Al Al Al Al Si Si Si Si 0 7 - o - 0 5 - o o 0 3 o - o 0 8 o o - 1 8 o o - 1 6 o o - 1 7 o o - 1 9 o o - 2 3 o o o 2 8 o + - 2 9 o o - 3 8 o + - 3 9 o o - 4 5 o o o 4 6 + o - 4 7 o o - 5 6 + o - 5 7 o o - 
Ti(AlSi)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 11-coordinate geometry to two equivalent Ti(1), one Al(1), one Al(2), one Al(3), one Al(4), one Si(1), one Si(2), one Si(4), and two equivalent Si(3) atoms. Both Ti(1)-Ti(1) bond lengths are 3.39 Å. The Ti(1)-Al(1) bond length is 3.20 Å. The Ti(1)-Al(2) bond length is 2.53 Å. The Ti(1)-Al(3) bond length is 3.26 Å. The Ti(1)-Al(4) bond length is 2.46 Å. The Ti(1)-Si(1) bond length is 3.11 Å. The Ti(1)-Si(2) bond length is 2.89 Å. The Ti(1)-Si(4) bond length is 3.44 Å. There is one shorter (2.48 Å) and one longer (3.27 Å) Ti(1)-Si(3) bond length. In the second Ti site, Ti(2) is bonded in a 4-coordinate geometry to one Si(3), one Si(4), two equivalent Si(1), and two equivalent Si(2) atoms. The Ti(2)-Si(3) bond length is 2.48 Å. The Ti(2)-Si(4) bond length is 2.48 Å. There is one shorter (2.48 Å) and one longer (3.27 Å) Ti(2)-Si(1) bond length. There is one shorter (2.48 Å) and one longer (3.27 Å) Ti(2)-Si(2) bond length. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to one Ti(1), one Al(2), one Si(2), one Si(3), and one Si(4) atom. The Al(1)-Al(2) bond length is 1.34 Å. The Al(1)-Si(2) bond length is 2.70 Å. The Al(1)-Si(3) bond length is 2.36 Å. The Al(1)-Si(4) bond length is 2.07 Å. In the second Al site, Al(2) is bonded in a 2-coordinate geometry to one Ti(1), one Al(1), one Si(1), one Si(3), and one Si(4) atom. The Al(2)-Si(1) bond length is 2.70 Å. The Al(2)-Si(3) bond length is 2.07 Å. The Al(2)-Si(4) bond length is 2.36 Å. In the third Al site, Al(3) is bonded in a 2-coordinate geometry to one Ti(1), one Al(4), one Si(2), one Si(4), and two equivalent Si(1) atoms. The Al(3)-Al(4) bond length is 1.34 Å. The Al(3)-Si(2) bond length is 2.36 Å. The Al(3)-Si(4) bond length is 2.70 Å. There is one shorter (2.07 Å) and one longer (2.96 Å) Al(3)-Si(1) bond length. In the fourth Al site, Al(4) is bonded in a 2-coordinate geometry to one Ti(1), one Al(3), one Si(1), one Si(3), and two equivalent Si(2) atoms. The Al(4)-Si(1) bond length is 2.36 Å. The Al(4)-Si(3) bond length is 2.70 Å. There is one shorter (2.07 Å) and one longer (2.96 Å) Al(4)-Si(2) bond length. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 7-coordinate geometry to one Ti(1), two equivalent Ti(2), one Al(2), one Al(4), and two equivalent Al(3) atoms. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to one Ti(1), two equivalent Ti(2), one Al(1), one Al(3), and two equivalent Al(4) atoms. In the third Si site, Si(3) is bonded in a 5-coordinate geometry to one Ti(2), two equivalent Ti(1), one Al(1), one Al(2), and one Al(4) atom. In the fourth Si site, Si(4) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Al(1), one Al(2), and one Al(3) atom.