data_SrTi3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi3Al
_chemical_formula_sum   'Sr1 Ti3 Al1'
_cell_volume   123.45
_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
  Sr  Sr0  1  0.49  0.49  0.49  1.0
  Ti  Ti2  1  0.0  0.49  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.49  1.0
  Ti  Ti4  1  0.49  0.0  0.0  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0

data_SrTi3Al
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.04
_cell_length_b   7.04
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrTi3Al
_chemical_formula_sum   'Sr3 Ti9 Al3'
_cell_volume   370.35
_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
  Sr  Sr0  3  0.0  0.0  0.49  1.0
  Ti  Ti1  9  0.17  0.34  0.83  1.0
  Al  Al2  3  0.0  0.0  0.0  1.0

Sr Ti Ti Ti Al
Sr Ti Ti Ti Al 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 0 1 o o + 0 1 + o o 0 1 + o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 4 o o o 1 4 o + o 2 4 o o o 2 4 o o + 3 4 o o o 3 4 + o o 
SrTi3Al is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded to twelve equivalent Ti(1) atoms to form SrTi12 cuboctahedra that share corners with twelve equivalent Sr(1)Ti12 cuboctahedra, faces with six equivalent Sr(1)Ti12 cuboctahedra, and faces with eight equivalent Al(1)Ti6 octahedra. There are a spread of Sr(1)-Ti(1) bond distances ranging from 3.45-3.59 Å. Ti(1) is bonded to four equivalent Sr(1) and two equivalent Al(1) atoms to form a mixture of distorted face, corner, and edge-sharing TiSr4Al2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. There is one shorter (2.44 Å) and one longer (2.54 Å) Ti(1)-Al(1) bond length. Al(1) is bonded to six equivalent Ti(1) atoms to form AlTi6 octahedra that share corners with six equivalent Al(1)Ti6 octahedra and faces with eight equivalent Sr(1)Ti12 cuboctahedra. The corner-sharing octahedra are not tilted.