data_Sr2Ti2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81
_cell_length_b   8.81
_cell_length_c   8.81
_cell_angle_alpha   142.83
_cell_angle_beta   53.59
_cell_angle_gamma   142.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Ti2O5
_chemical_formula_sum   'Sr4 Ti4 O10'
_cell_volume   248.23
_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
  Sr  Sr0  1  0.81  0.07  0.91  1.0
  Sr  Sr1  1  0.81  0.79  0.9  1.0
  Sr  Sr2  1  0.0  0.07  0.71  1.0
  Sr  Sr3  1  0.0  0.8  0.72  1.0
  Ti  Ti4  1  0.81  0.07  0.72  1.0
  Ti  Ti5  1  0.81  0.93  0.72  1.0
  Ti  Ti6  1  0.0  0.0  0.42  1.0
  Ti  Ti7  1  0.81  0.0  0.8  1.0
  O  O8  1  0.4  0.04  0.31  1.0
  O  O9  1  0.41  0.82  0.12  1.0
  O  O10  1  0.41  0.18  0.12  1.0
  O  O11  1  0.4  0.69  0.31  1.0
  O  O12  1  0.0  0.91  0.12  1.0
  O  O13  1  0.81  0.08  0.5  1.0
  O  O14  1  0.81  0.92  0.5  1.0
  O  O15  1  0.0  0.82  0.12  1.0
  O  O16  1  0.44  0.87  0.26  1.0
  O  O17  1  0.37  0.0  0.06  1.0

data_Sr2Ti2O5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   8.81
_cell_angle_alpha   108.59
_cell_angle_beta   108.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Ti2O5
_chemical_formula_sum   'Sr4 Ti4 O10'
_cell_volume   248.23
_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
  Sr  Sr0  1  0.07  0.36  0.36  1.0
  Sr  Sr1  1  0.26  0.15  0.35  1.0
  Sr  Sr2  1  0.8  0.07  0.07  1.0
  Sr  Sr3  1  0.99  0.89  0.09  1.0
  Ti  Ti4  1  0.0  0.58  0.58  1.0
  Ti  Ti5  1  0.12  0.21  0.41  1.0
  Ti  Ti6  1  0.19  0.2  0.39  1.0
  Ti  Ti7  1  0.26  0.35  0.54  1.0
  O  O8  1  0.11  0.41  0.6  1.0
  O  O9  1  0.28  0.58  0.77  1.0
  O  O10  1  0.28  0.38  0.97  1.0
  O  O11  1  0.42  0.7  0.3  1.0
  O  O12  1  0.43  0.61  0.17  1.0
  O  O13  1  0.63  0.94  0.57  1.0
  O  O14  1  0.64  0.73  0.33  1.0
  O  O15  1  0.77  0.06  0.65  1.0
  O  O16  1  0.82  0.7  0.7  1.0
  O  O17  1  0.91  0.79  0.79  1.0

Sr Sr Sr Sr Ti Ti Ti Ti O O O O O O O O O O
Sr Sr Sr Sr Ti Ti Ti Ti O O O O O O O O O O 0 7 o o o 1 3 + o o 2 7 - o o 2 5 - - o 4 14 o - o 4 7 o o o 4 5 o - o 5 7 o + o 6 14 - - o 8 9 o - o 9 16 o o o 10 17 o o o 11 16 o o o 12 15 o o o 13 14 o - o 