data_Sr2Y2Ti2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.01
_cell_length_b   13.01
_cell_length_c   13.01
_cell_angle_alpha   35.23
_cell_angle_beta   155.16
_cell_angle_gamma   155.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Y2Ti2O7
_chemical_formula_sum   'Sr4 Y4 Ti4 O14'
_cell_volume   384.08
_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  0.8  0.88  0.67  1.0
  Sr  Sr1  1  0.6  0.92  0.9  1.0
  Sr  Sr2  1  0.6  0.88  0.67  1.0
  Sr  Sr3  1  0.8  0.92  0.9  1.0
  Y  Y4  1  0.0  0.0  0.61  1.0
  Y  Y5  1  0.4  0.0  0.61  1.0
  Y  Y6  1  0.2  0.54  0.85  1.0
  Y  Y7  1  0.2  0.26  0.08  1.0
  Ti  Ti8  1  0.57  0.8  0.62  1.0
  Ti  Ti9  1  0.43  0.79  0.62  1.0
  Ti  Ti10  1  0.04  0.8  0.62  1.0
  Ti  Ti11  1  0.96  0.79  0.62  1.0
  O  O12  1  0.2  0.41  0.3  1.0
  O  O13  1  0.2  0.39  0.53  1.0
  O  O14  1  0.43  0.43  0.03  1.0
  O  O15  1  0.96  0.37  0.26  1.0
  O  O16  1  0.57  0.23  0.26  1.0
  O  O17  1  0.43  0.37  0.26  1.0
  O  O18  1  0.4  0.17  0.21  1.0
  O  O19  1  0.6  0.42  0.21  1.0
  O  O20  1  0.6  0.38  0.98  1.0
  O  O21  1  0.8  0.42  0.21  1.0
  O  O22  1  0.26  0.03  0.43  1.0
  O  O23  1  0.74  0.57  0.43  1.0
  O  O24  1  0.14  0.03  0.43  1.0
  O  O25  1  0.86  0.57  0.43  1.0

data_Sr2Y2Ti2O7
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.54
_cell_length_b   5.59
_cell_length_c   13.01
_cell_angle_alpha   102.42
_cell_angle_beta   102.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Y2Ti2O7
_chemical_formula_sum   'Sr4 Y4 Ti4 O14'
_cell_volume   384.08
_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  0.13  0.92  0.24  1.0
  Sr  Sr1  1  0.7  0.68  0.78  1.0
  Sr  Sr2  1  0.9  0.88  0.98  1.0
  Sr  Sr3  1  0.93  0.72  0.04  1.0
  Y  Y4  1  0.11  0.94  0.86  1.0
  Y  Y5  1  0.34  0.66  0.8  1.0
  Y  Y6  1  0.39  0.0  0.39  1.0
  Y  Y7  1  0.78  0.4  0.78  1.0
  Ti  Ti8  1  0.35  0.17  0.56  1.0
  Ti  Ti9  1  0.42  0.23  0.62  1.0
  Ti  Ti10  1  0.81  0.64  0.02  1.0
  Ti  Ti11  1  0.95  0.77  0.15  1.0
  O  O12  1  0.18  0.07  0.81  1.0
  O  O13  1  0.2  0.23  0.02  1.0
  O  O14  1  0.31  0.34  0.08  1.0
  O  O15  1  0.31  0.18  0.75  1.0
  O  O16  1  0.39  0.18  0.97  1.0
  O  O17  1  0.41  0.01  0.98  1.0
  O  O18  1  0.43  0.3  0.86  1.0
  O  O19  1  0.59  0.38  0.17  1.0
  O  O20  1  0.62  0.22  0.24  1.0
  O  O21  1  0.67  0.81  0.28  1.0
  O  O22  1  0.7  0.59  0.33  1.0
  O  O23  1  0.71  0.11  0.68  1.0
  O  O24  1  0.82  0.23  0.79  1.0
  O  O25  1  0.9  0.79  0.49  1.0

Sr Sr Sr Sr Y Y Y Y Ti Ti Ti Ti O O O O O O O O O O O O O O
Sr2Y2Ti2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 1-coordinate geometry to one Y(1), one Ti(1), two equivalent O(2), and two equivalent O(9) atoms. The Sr(1)-Y(1) bond length is 2.05 Å. The Sr(1)-Ti(1) bond length is 1.47 Å. There is one shorter (2.75 Å) and one longer (3.02 Å) Sr(1)-O(2) bond length. There is one shorter (3.22 Å) and one longer (3.28 Å) Sr(1)-O(9) bond length. In the second Sr site, Sr(2) is bonded in a 2-coordinate geometry to one Y(2) and one Y(3) atom. The Sr(2)-Y(2) bond length is 1.68 Å. The Sr(2)-Y(3) bond length is 2.04 Å. In the third Sr site, Sr(3) is bonded in a distorted single-bond geometry to one Sr(4), one Ti(1), one Ti(2), and one O(5) atom. The Sr(3)-Sr(4) bond length is 1.36 Å. The Sr(3)-Ti(1) bond length is 1.33 Å. The Sr(3)-Ti(2) bond length is 0.73 Å. The Sr(3)-O(5) bond length is 3.02 Å. In the fourth Sr site, Sr(4) is bonded in a 5-coordinate geometry to one Sr(3), one Y(4), one Ti(2), one O(3), and one O(7) atom. The Sr(4)-Y(4) bond length is 2.27 Å. The Sr(4)-Ti(2) bond length is 1.66 Å. The Sr(4)-O(3) bond length is 2.79 Å. The Sr(4)-O(7) bond length is 2.45 Å. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded in a 6-coordinate geometry to one Sr(1), one Ti(4), one O(1), one O(2), one O(4), and one O(9) atom. The Y(1)-Ti(4) bond length is 2.26 Å. The Y(1)-O(1) bond length is 3.20 Å. The Y(1)-O(2) bond length is 2.43 Å. The Y(1)-O(4) bond length is 2.93 Å. The Y(1)-O(9) bond length is 2.94 Å. In the second Y site, Y(2) is bonded in a single-bond geometry to one Sr(2), one O(11), and one O(14) atom. The Y(2)-O(11) bond length is 1.01 Å. The Y(2)-O(14) bond length is 2.53 Å. In the third Y site, Y(3) is bonded in a 6-coordinate geometry to one Sr(2), one Y(4), one O(12), one O(14), one O(3), and one O(6) atom. The Y(3)-Y(4) bond length is 2.14 Å. The Y(3)-O(12) bond length is 2.61 Å. The Y(3)-O(14) bond length is 2.33 Å. The Y(3)-O(3) bond length is 2.63 Å. The Y(3)-O(6) bond length is 2.47 Å. In the fourth Y site, Y(4) is bonded in a distorted single-bond geometry to one Sr(4), one Y(3), one O(3), one O(6), and one O(7) atom. The Y(4)-O(3) bond length is 1.97 Å. The Y(4)-O(6) bond length is 1.15 Å. The Y(4)-O(7) bond length is 2.35 Å. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(3), and one O(2) atom. The Ti(1)-O(2) bond length is 2.48 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Sr(3), one Sr(4), and one O(14) atom. The Ti(2)-O(14) bond length is 3.00 Å. In the third Ti site, Ti(3) is bonded in a 3-coordinate geometry to one Ti(4), one O(12), and one O(13) atom. The Ti(3)-Ti(4) bond length is 0.82 Å. The Ti(3)-O(12) bond length is 1.97 Å. The Ti(3)-O(13) bond length is 1.83 Å. In the fourth Ti site, Ti(4) is bonded in a bent 150 degrees geometry to one Y(1) and one Ti(3) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Y(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Y(1), one Ti(1), and one O(4) atom. The O(2)-O(4) bond length is 1.55 Å. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sr(4), one Y(3), one Y(4), and one O(8) atom. The O(3)-O(8) bond length is 0.99 Å. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Y(1) and one O(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(3), one O(10), one O(7), and one O(8) atom. The O(5)-O(10) bond length is 1.73 Å. The O(5)-O(7) bond length is 0.96 Å. The O(5)-O(8) bond length is 1.72 Å. In the sixth O site, O(6) is bonded in a single-bond geometry to one Y(3), one Y(4), and one O(14) atom. The O(6)-O(14) bond length is 1.80 Å. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Sr(4), one Y(4), one O(5), and one O(8) atom. The O(7)-O(8) bond length is 1.41 Å. In the eighth O site, O(8) is bonded in a 1-coordinate geometry to one O(14), one O(3), one O(5), and one O(7) atom. The O(8)-O(14) bond length is 1.71 Å. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Y(1), and one O(10) atom. The O(9)-O(10) bond length is 1.40 Å. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(9) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Y(2) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Y(3), one Ti(3), and one O(14) atom. The O(12)-O(14) bond length is 1.51 Å. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ti(3) atom. In the fourteenth O site, O(14) is bonded in a 6-coordinate geometry to one Y(2), one Y(3), one Ti(2), one O(12), one O(6), and one O(8) atom.