data_SrTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   3.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi3
_chemical_formula_sum   'Sr1 Ti3'
_cell_volume   86.36
_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  0.09  0.0  0.0  1.0
  Ti  Ti1  1  0.55  0.73  0.54  1.0
  Ti  Ti2  1  0.55  0.27  0.54  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

data_SrTi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   111.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi3
_chemical_formula_sum   'Sr1 Ti3'
_cell_volume   86.36
_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  -0.0  0.09  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.54  0.55  0.27  1.0
  Ti  Ti3  1  0.54  0.55  0.73  1.0

Sr Ti Ti Ti
Sr Ti Ti Ti 0 3 o o o 0 1 - - o 0 1 - - - 0 2 o o o 0 2 o o - 1 2 o + o 1 2 o o o 1 3 + + o 1 3 + + + 1 1 o o + 2 3 o o o 2 3 o o + 2 2 o o + 
SrTi3 crystallizes in the triclinic P1 space group. Sr(1) is bonded in a single-bond geometry to one Ti(3), two equivalent Ti(1), and two equivalent Ti(2) atoms. The Sr(1)-Ti(3) bond length is 0.50 Å. There is one shorter (3.65 Å) and one longer (3.74 Å) Sr(1)-Ti(1) bond length. There is one shorter (2.79 Å) and one longer (2.91 Å) Sr(1)-Ti(2) bond length. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to two equivalent Sr(1), two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms. Both Ti(1)-Ti(1) bond lengths are 3.07 Å. There is one shorter (2.48 Å) and one longer (3.01 Å) Ti(1)-Ti(2) bond length. There is one shorter (2.79 Å) and one longer (2.91 Å) Ti(1)-Ti(3) bond length. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to two equivalent Sr(1) and two equivalent Ti(1) atoms. In the third Ti site, Ti(3) is bonded in a single-bond geometry to one Sr(1) and two equivalent Ti(1) atoms.