data_SrTi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   3.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2Sb
_chemical_formula_sum   'Sr1 Ti2 Sb1'
_cell_volume   93.59
_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  Sr1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.6  0.29  0.6  1.0
  Ti  Ti3  1  0.6  0.71  0.6  1.0
  Sb  Sb0  1  0.2  0.0  0.0  1.0

data_SrTi2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   110.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2Sb
_chemical_formula_sum   'Sr1 Ti2 Sb1'
_cell_volume   93.59
_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  0.0  0.0  1.0
  Ti  Ti1  1  0.6  0.6  0.29  1.0
  Ti  Ti2  1  0.6  0.6  0.71  1.0
  Sb  Sb3  1  0.0  0.2  0.0  1.0

Sr Ti Ti Sb
Sr Ti Ti Sb 0 3 o o o 0 2 - - o 0 2 - - - 1 3 o o o 1 3 o o + 1 2 o o o 
SrTi2Sb crystallizes in the triclinic P1 space group. Sr(1) is bonded in a distorted single-bond geometry to one Ti(2), two equivalent Ti(1), and one Sb(1) atom. The Sr(1)-Ti(2) bond length is 2.60 Å. There is one shorter (3.42 Å) and one longer (3.71 Å) Sr(1)-Ti(1) bond length. The Sr(1)-Sb(1) bond length is 1.09 Å. There are two 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 Sb(1) atoms. Both Ti(1)-Ti(1) bond lengths are 3.20 Å. There is one shorter (2.38 Å) and one longer (3.20 Å) Ti(1)-Ti(2) bond length. There is one shorter (2.60 Å) and one longer (2.97 Å) Ti(1)-Sb(1) bond length. In the second Ti site, Ti(2) is bonded in a 1-coordinate geometry to one Sr(1) and two equivalent Ti(1) atoms. Sb(1) is bonded in a single-bond geometry to one Sr(1) and two equivalent Ti(1) atoms.