data_Sr7Zr(Si2O7)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.4
_cell_length_b   8.4
_cell_length_c   8.4
_cell_angle_alpha   106.19
_cell_angle_beta   106.19
_cell_angle_gamma   106.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr7Zr(Si2O7)3
_chemical_formula_sum   'Sr7 Zr1 Si6 O21'
_cell_volume   504.32
_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  Sr27  1  0.83  0.44  0.35  1.0
  Sr  Sr28  1  0.49  0.94  0.33  1.0
  Sr  Sr29  1  0.33  0.51  0.33  1.0
  Sr  Sr30  1  0.0  0.0  0.0  1.0
  Sr  Sr31  1  0.67  0.49  0.35  1.0
  Sr  Sr32  1  0.51  0.06  0.35  1.0
  Sr  Sr33  1  0.17  0.56  0.33  1.0
  Zr  Zr34  1  0.0  0.0  0.84  1.0
  Si  Si21  1  0.84  0.93  0.17  1.0
  Si  Si22  1  0.41  0.63  0.17  1.0
  Si  Si23  1  0.75  0.44  0.17  1.0
  Si  Si24  1  0.25  0.56  0.51  1.0
  Si  Si25  1  0.59  0.37  0.51  1.0
  Si  Si26  1  0.16  0.07  0.51  1.0
  O  O0  1  0.64  0.06  0.23  1.0
  O  O1  1  0.36  0.06  0.23  1.0
  O  O2  1  0.22  0.42  0.3  1.0
  O  O3  1  0.23  0.43  0.7  1.0
  O  O4  1  0.25  0.88  0.98  1.0
  O  O5  1  0.98  0.55  0.98  1.0
  O  O6  1  0.03  0.39  0.11  1.0
  O  O7  1  0.23  0.95  0.11  1.0
  O  O8  1  0.97  0.69  0.38  1.0
  O  O9  1  0.76  0.27  0.3  1.0
  O  O10  1  0.26  0.34  0.57  1.0
  O  O11  1  0.0  0.88  0.23  1.0
  O  O12  1  0.74  0.66  0.11  1.0
  O  O13  1  0.24  0.73  0.38  1.0
  O  O14  1  0.03  0.31  0.3  1.0
  O  O15  1  0.77  0.05  0.57  1.0
  O  O16  1  0.97  0.61  0.57  1.0
  O  O17  1  0.02  0.45  0.7  1.0
  O  O18  1  0.75  0.12  0.7  1.0
  O  O19  1  0.77  0.57  0.98  1.0
  O  O20  1  0.78  0.58  0.38  1.0

data_Sr7Zr(Si2O7)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.4
_cell_length_b   8.4
_cell_length_c   8.4
_cell_angle_alpha   106.19
_cell_angle_beta   106.19
_cell_angle_gamma   106.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr7Zr(Si2O7)3
_chemical_formula_sum   'Sr7 Zr1 Si6 O21'
_cell_volume   504.32
_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
  Sr  Sr1  1  0.17  0.56  0.33  1.0
  Sr  Sr2  1  0.33  0.51  0.33  1.0
  Sr  Sr3  1  0.49  0.94  0.33  1.0
  Sr  Sr4  1  0.51  0.06  0.35  1.0
  Sr  Sr5  1  0.67  0.49  0.35  1.0
  Sr  Sr6  1  0.83  0.44  0.35  1.0
  Zr  Zr7  1  0.0  0.0  0.84  1.0
  Si  Si8  1  0.16  0.07  0.51  1.0
  Si  Si9  1  0.25  0.56  0.51  1.0
  Si  Si10  1  0.41  0.63  0.17  1.0
  Si  Si11  1  0.59  0.37  0.51  1.0
  Si  Si12  1  0.75  0.44  0.17  1.0
  Si  Si13  1  0.84  0.93  0.17  1.0
  O  O14  1  0.0  0.88  0.23  1.0
  O  O15  1  0.02  0.45  0.7  1.0
  O  O16  1  0.03  0.31  0.3  1.0
  O  O17  1  0.03  0.39  0.11  1.0
  O  O18  1  0.22  0.42  0.3  1.0
  O  O19  1  0.23  0.95  0.11  1.0
  O  O20  1  0.23  0.43  0.7  1.0
  O  O21  1  0.24  0.73  0.38  1.0
  O  O22  1  0.25  0.88  0.98  1.0
  O  O23  1  0.26  0.34  0.57  1.0
  O  O24  1  0.36  0.06  0.23  1.0
  O  O25  1  0.64  0.06  0.23  1.0
  O  O26  1  0.74  0.66  0.11  1.0
  O  O27  1  0.75  0.12  0.7  1.0
  O  O28  1  0.76  0.27  0.3  1.0
  O  O29  1  0.77  0.57  0.98  1.0
  O  O30  1  0.77  0.05  0.57  1.0
  O  O31  1  0.78  0.58  0.38  1.0
  O  O32  1  0.97  0.61  0.57  1.0
  O  O33  1  0.97  0.69  0.38  1.0
  O  O34  1  0.98  0.55  0.98  1.0

Sr Sr Sr Sr Sr Sr Sr Zr Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O
Sr Sr Sr Sr Sr Sr Sr Zr Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O 0 10 o o o 0 23 o o o 0 34 o o o 0 4 o o o 0 12 o o o 0 22 o o o 0 30 o o o 1 5 o + o 1 9 o o o 1 14 o + o 2 16 o o o 2 6 o o o 2 9 o o o 3 7 o o - 4 34 o o o 4 12 o o o 5 12 o o o 5 14 o o o 5 15 o o o 6 16 o o o 6 27 o o o 6 11 o o o 6 20 o o o 6 28 o o o 8 25 + o o 9 27 o o o 10 34 o o o 11 16 o o o 12 15 o o o 12 23 o o o 12 34 o o o 13 25 o - o 13 24 o o o 14 23 o o o 15 21 o - o 16 20 o o o 16 28 o o o 17 24 o o o 17 31 o o o 18 21 o o + 19 33 o o o 19 20 + o + 20 28 o o o 22 34 o o o 22 30 o o o 26 33 o o - 29 32 o o o 30 34 o o o 30 31 + o o 
Sr7Zr(Si2O7)3 crystallizes in the triclinic P1 space group. There are seven inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 2-coordinate geometry to one Si(3), one O(10), one O(15), one O(17), one O(21), and one O(9) atom. The Sr(1)-Si(3) bond length is 1.44 Å. The Sr(1)-O(10) bond length is 1.28 Å. The Sr(1)-O(15) bond length is 2.35 Å. The Sr(1)-O(17) bond length is 1.81 Å. The Sr(1)-O(21) bond length is 1.26 Å. The Sr(1)-O(9) bond length is 2.03 Å. In the second Sr site, Sr(2) is bonded in a 5-coordinate geometry to one Sr(6), one Si(2), one O(1), one O(14), and one O(16) atom. The Sr(2)-Sr(6) bond length is 1.00 Å. The Sr(2)-Si(2) bond length is 2.33 Å. The Sr(2)-O(1) bond length is 1.95 Å. The Sr(2)-O(14) bond length is 2.56 Å. The Sr(2)-O(16) bond length is 2.35 Å. In the third Sr site, Sr(3) is bonded in a single-bond geometry to one Si(2) and one O(3) atom. The Sr(3)-Si(2) bond length is 2.08 Å. The Sr(3)-O(3) bond length is 0.94 Å. In the fourth Sr site, Sr(4) is bonded in a 2-coordinate geometry to one Zr(1), one O(15), and one O(8) atom. The Sr(4)-Zr(1) bond length is 1.35 Å. The Sr(4)-O(15) bond length is 2.95 Å. The Sr(4)-O(8) bond length is 2.08 Å. In the fifth Sr site, Sr(5) is bonded in a single-bond geometry to one Si(5) and one O(21) atom. The Sr(5)-Si(5) bond length is 2.08 Å. The Sr(5)-O(21) bond length is 0.94 Å. In the sixth Sr site, Sr(6) is bonded in a 2-coordinate geometry to one Sr(2), one Si(5), one O(1), one O(16), and one O(2) atom. The Sr(6)-Si(5) bond length is 2.33 Å. The Sr(6)-O(1) bond length is 1.72 Å. The Sr(6)-O(16) bond length is 2.55 Å. The Sr(6)-O(2) bond length is 1.35 Å. In the seventh Sr site, Sr(7) is bonded in a 2-coordinate geometry to one Si(4), one O(14), one O(15), one O(3), one O(7), and one O(9) atom. The Sr(7)-Si(4) bond length is 1.44 Å. The Sr(7)-O(14) bond length is 1.28 Å. The Sr(7)-O(15) bond length is 2.03 Å. The Sr(7)-O(3) bond length is 1.26 Å. The Sr(7)-O(7) bond length is 1.81 Å. The Sr(7)-O(9) bond length is 2.35 Å. Zr(1) is bonded in a distorted single-bond geometry to one Sr(4), one O(16), one O(19), and one O(5) atom. The Zr(1)-O(16) bond length is 2.74 Å. The Zr(1)-O(19) bond length is 2.70 Å. The Zr(1)-O(5) bond length is 2.70 Å. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted single-bond geometry to one O(12) and one O(13) atom. The Si(1)-O(12) bond length is 1.49 Å. The Si(1)-O(13) bond length is 2.03 Å. In the second Si site, Si(2) is bonded in a distorted water-like geometry to one Sr(2) and one Sr(3) atom. In the third Si site, Si(3) is bonded in a distorted single-bond geometry to one Sr(1), one O(13), one O(20), and one O(9) atom. The Si(3)-O(13) bond length is 2.11 Å. The Si(3)-O(20) bond length is 2.24 Å. The Si(3)-O(9) bond length is 2.26 Å. In the fourth Si site, Si(4) is bonded in a distorted single-bond geometry to one Sr(7), one O(11), one O(15), and one O(4) atom. The Si(4)-O(11) bond length is 2.11 Å. The Si(4)-O(15) bond length is 2.26 Å. The Si(4)-O(4) bond length is 2.24 Å. In the fifth Si site, Si(5) is bonded in a distorted water-like geometry to one Sr(5) and one Sr(6) atom. In the sixth Si site, Si(6) is bonded in a bent 120 degrees geometry to one O(11) and one O(12) atom. The Si(6)-O(11) bond length is 2.03 Å. The Si(6)-O(12) bond length is 2.22 Å. There are twenty-one inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sr(2) and one Sr(6) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Sr(6) and one O(8) atom. The O(2)-O(8) bond length is 1.19 Å. In the third O site, O(3) is bonded in an L-shaped geometry to one Sr(3), one Sr(7), and one O(15) atom. The O(3)-O(15) bond length is 1.62 Å. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Si(4), one O(11), and one O(18) atom. The O(4)-O(11) bond length is 1.26 Å. The O(4)-O(18) bond length is 1.83 Å. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Zr(1) and one O(8) atom. The O(5)-O(8) bond length is 1.20 Å. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one O(20) and one O(7) atom. The O(6)-O(20) bond length is 1.83 Å. The O(6)-O(7) bond length is 1.99 Å. In the seventh O site, O(7) is bonded in a single-bond geometry to one Sr(7), one O(15), and one O(6) atom. The O(7)-O(15) bond length is 1.95 Å. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Sr(4), one O(2), and one O(5) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(7), one Si(3), one O(17), and one O(21) atom. The O(9)-O(17) bond length is 1.95 Å. The O(9)-O(21) bond length is 1.62 Å. In the tenth O site, O(10) is bonded in a single-bond geometry to one Sr(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Si(4), one Si(6), and one O(4) atom. In the twelfth O site, O(12) is bonded in a 1-coordinate geometry to one Si(1) and one Si(6) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Si(1), one Si(3), and one O(20) atom. The O(13)-O(20) bond length is 1.26 Å. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Sr(2) and one Sr(7) atom. In the fifteenth O site, O(15) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(4), one Sr(7), one Si(4), one O(3), and one O(7) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(6), one Zr(1), and one O(19) atom. The O(16)-O(19) bond length is 1.20 Å. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one Sr(1), one O(18), and one O(9) atom. The O(17)-O(18) bond length is 1.99 Å. In the eighteenth O site, O(18) is bonded in a distorted water-like geometry to one O(17) and one O(4) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Zr(1) and one O(16) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Si(3), one O(13), and one O(6) atom. In the twenty-first O site, O(21) is bonded in a distorted L-shaped geometry to one Sr(1), one Sr(5), and one O(9) atom.