data_Ti2AlP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   136.84
_cell_angle_beta   136.84
_cell_angle_gamma   62.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlP
_chemical_formula_sum   'Ti2 Al1 P1'
_cell_volume   59.22
_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  0.0  0.0  0.31  1.0
  Ti  Ti3  1  0.0  0.85  0.15  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.85  0.0  0.15  1.0

data_Ti2AlP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   5.04
_cell_angle_alpha   111.58
_cell_angle_beta   111.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlP
_chemical_formula_sum   'Ti2 Al1 P1'
_cell_volume   59.22
_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  Ti0  1  0.69  0.0  0.69  1.0
  Ti  Ti1  1  0.7  0.85  0.7  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.85  0.0  0.7  1.0

Ti Ti Al P
Ti2AlP crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ti2AlP cluster. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Ti(2) and one P(1) atom. The Ti(1)-Ti(2) bond length is 0.56 Å. The Ti(1)-P(1) bond length is 0.56 Å. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to one Ti(1), one Al(1), and one P(1) atom. The Ti(2)-Al(1) bond length is 1.40 Å. The Ti(2)-P(1) bond length is 0.76 Å. Al(1) is bonded in a 2-coordinate geometry to one Ti(2) and one P(1) atom. The Al(1)-P(1) bond length is 1.40 Å. P(1) is bonded in a distorted single-bond geometry to one Ti(1), one Ti(2), and one Al(1) atom.