data_SnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.35
_cell_length_b   8.35
_cell_length_c   8.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnP2O7
_chemical_formula_sum   'Sn4 P8 O28'
_cell_volume   582.25
_cell_formula_units_Z   4
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
  Sn  Sn0  1  0.18  0.0  0.0  1.0
  Sn  Sn1  1  0.0  0.0  0.18  1.0
  Sn  Sn2  1  0.0  0.18  0.0  1.0
  Sn  Sn3  1  0.18  0.18  0.18  1.0
  P  P4  1  0.43  0.09  0.26  1.0
  P  P5  1  0.09  0.26  0.43  1.0
  P  P6  1  0.26  0.43  0.09  1.0
  P  P7  1  0.92  0.92  0.92  1.0
  P  P8  1  0.92  0.26  0.09  1.0
  P  P9  1  0.26  0.09  0.92  1.0
  P  P10  1  0.09  0.92  0.26  1.0
  P  P11  1  0.43  0.43  0.43  1.0
  O  O12  1  0.0  0.18  0.18  1.0
  O  O13  1  0.18  0.18  0.0  1.0
  O  O14  1  0.18  0.0  0.18  1.0
  O  O15  1  0.0  0.0  0.0  1.0
  O  O16  1  0.74  0.0  0.96  1.0
  O  O17  1  0.92  0.52  0.39  1.0
  O  O18  1  0.61  0.83  0.57  1.0
  O  O19  1  0.52  0.39  0.92  1.0
  O  O20  1  0.57  0.61  0.83  1.0
  O  O21  1  0.39  0.92  0.52  1.0
  O  O22  1  0.0  0.96  0.74  1.0
  O  O23  1  0.96  0.74  0.0  1.0
  O  O24  1  0.92  0.0  0.57  1.0
  O  O25  1  0.57  0.92  0.0  1.0
  O  O26  1  0.0  0.57  0.92  1.0
  O  O27  1  0.52  0.78  0.74  1.0
  O  O28  1  0.39  0.61  0.35  1.0
  O  O29  1  0.35  0.39  0.61  1.0
  O  O30  1  0.96  0.43  0.83  1.0
  O  O31  1  0.78  0.74  0.52  1.0
  O  O32  1  0.83  0.96  0.43  1.0
  O  O33  1  0.74  0.52  0.78  1.0
  O  O34  1  0.43  0.83  0.96  1.0
  O  O35  1  0.61  0.35  0.39  1.0
  O  O36  1  0.43  0.35  0.78  1.0
  O  O37  1  0.78  0.43  0.35  1.0
  O  O38  1  0.35  0.78  0.43  1.0
  O  O39  1  0.83  0.57  0.61  1.0

data_SnP2O7
_symmetry_space_group_name_H-M   R3
_cell_length_a   11.81
_cell_length_b   11.81
_cell_length_c   14.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   SnP2O7
_chemical_formula_sum   'Sn12 P24 O84'
_cell_volume   1746.76
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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
  Sn  Sn0  9  0.12  0.06  0.06  1.0
  Sn  Sn1  3  0.0  0.0  0.18  1.0
  P  P2  9  0.0  0.83  0.09  1.0
  P  P3  9  0.17  0.5  0.93  1.0
  P  P4  3  0.0  0.0  0.43  1.0
  P  P5  3  0.0  0.0  0.92  1.0
  O  O6  9  0.03  0.45  0.41  1.0
  O  O7  9  0.06  0.9  0.68  1.0
  O  O8  9  0.06  0.12  0.12  1.0
  O  O9  9  0.06  0.9  0.9  1.0
  O  O10  9  0.07  0.49  0.49  1.0
  O  O11  9  0.11  0.75  0.28  1.0
  O  O12  9  0.16  0.06  0.45  1.0
  O  O13  9  0.16  0.06  0.67  1.0
  O  O14  9  0.16  0.76  0.19  1.0
  O  O15  3  0.0  0.0  0.0  1.0

Sn Sn Sn Sn P P P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O O O O O
Sn Sn Sn Sn P P P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 15 o o o 0 9 o o - 0 14 o o o 0 13 o o o 1 10 o - o 1 15 o o o 1 14 o o o 1 12 o o o 2 8 - o o 2 15 o o o 2 12 o o o 2 13 o o o 3 12 o o o 3 14 o o o 3 13 o o o 3 4 o o o 3 5 o o o 3 6 o o o 4 14 o o o 4 38 o - o 4 21 o - o 4 25 o - o 4 35 o o o 5 12 o o o 5 24 - o o 5 37 - o o 5 17 - o o 5 29 o o o 6 13 o o o 6 26 o o - 6 36 o o - 6 19 o o - 6 28 o o o 7 15 + + + 7 16 o + o 7 22 + o o 7 23 o o + 8 12 + o o 9 13 o o + 10 14 o + o 11 29 o o o 11 28 o o o 11 35 o o o 16 25 o - + 17 37 o o o 18 27 o o o 18 31 o o o 19 36 o o o 20 27 o o o 20 33 o o o 21 38 o o o 22 24 - + o 23 26 + o - 24 32 o - o 25 34 o o - 26 30 - o o 28 38 o o o 29 36 o o o 31 39 o o o 33 39 o o o 35 37 o o o 
SnP2O7 crystallizes in the trigonal R3 space group. There are five inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted rectangular see-saw-like geometry to one P(3), one O(2), one O(9), and two equivalent O(1) atoms. The Sn(1)-P(3) bond length is 1.24 Å. The Sn(1)-O(2) bond length is 1.46 Å. The Sn(1)-O(9) bond length is 2.62 Å. Both Sn(1)-O(1) bond lengths are 1.46 Å. In the second Sn site, Sn(1) is bonded in a 4-coordinate geometry to one P(3); one O(2); one O(9); and two O(1,1) atoms. The Sn(1)-P(3) bond length is 1.24 Å. The Sn(1)-O(2) bond length is 1.46 Å. The Sn(1)-O(9) bond length is 2.62 Å. Both Sn(1)-O(1,1) bond lengths are 1.46 Å. In the third Sn site, Sn(2) is bonded in a 3-coordinate geometry to three P(1,1,1) and three O(1,1) atoms. All Sn(2)-P(1,1,1) bond lengths are 2.35 Å. All Sn(2)-O(1,1) bond lengths are 1.46 Å. In the fourth Sn site, Sn(1) is bonded in a distorted rectangular see-saw-like geometry to one P(3), one O(2), one O(9), and two equivalent O(1) atoms. The Sn(1)-P(3) bond length is 1.24 Å. The Sn(1)-O(2) bond length is 1.46 Å. The Sn(1)-O(9) bond length is 2.62 Å. Both Sn(1)-O(1) bond lengths are 1.46 Å. In the fifth Sn site, Sn(2) is bonded in a 3-coordinate geometry to three equivalent P(1) and three equivalent O(1) atoms. All Sn(2)-P(1) bond lengths are 2.35 Å. All Sn(2)-O(1) bond lengths are 1.46 Å. There are ten inequivalent P sites. In the first P site, P(1) is bonded in a 2-coordinate geometry to one Sn(2) and one O(1) atom. The P(1)-O(1) bond length is 2.38 Å. In the second P site, P(1) is bonded in a 2-coordinate geometry to one Sn(2) and one O(1) atom. The P(1)-O(1) bond length is 2.38 Å. In the third P site, P(1) is bonded in a 2-coordinate geometry to one Sn(2) and one O(1) atom. The P(1)-O(1) bond length is 2.38 Å. In the fourth P site, P(2) is bonded in a distorted trigonal pyramidal geometry to one O(2) and three equivalent O(3) atoms. The P(2)-O(2) bond length is 1.17 Å. All P(2)-O(3) bond lengths are 1.66 Å. In the fifth P site, P(3) is bonded in a 2-coordinate geometry to one Sn(1) and one O(1) atom. The P(3)-O(1) bond length is 1.17 Å. In the sixth P site, P(3) is bonded in a 2-coordinate geometry to one Sn(1) and one O(1) atom. The P(3)-Sn(1) bond length is 1.24 Å. The P(3)-O(1) bond length is 1.17 Å. In the seventh P site, P(4) is bonded in a trigonal planar geometry to three equivalent O(8) atoms. All P(4)-O(8) bond lengths are 1.66 Å. In the eighth P site, P(2) is bonded in a distorted trigonal pyramidal geometry to one O(2) and three equivalent O(3) atoms. The P(2)-O(2) bond length is 1.17 Å. All P(2)-O(3) bond lengths are 1.66 Å. In the ninth P site, P(3) is bonded in a 2-coordinate geometry to one Sn(1) and one O(1) atom. The P(3)-O(1) bond length is 1.17 Å. In the tenth P site, P(3) is bonded in a 2-coordinate geometry to one Sn(1) and one O(1) atom. The P(3)-O(1) bond length is 1.17 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Sn(2); two Sn(1,1); one P(1); and one P(3) atom. The O(1)-Sn(1) bond length is 1.46 Å. In the second O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Sn(2); two Sn(1,1); one P(1); and one P(3) atom. In the third O site, O(2) is bonded in a rectangular see-saw-like geometry to three Sn(1,1) and one P(2) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to one P(2) and one O(6) atom. The O(3)-O(6) bond length is 1.67 Å. In the fifth O site, O(4) is bonded in a distorted single-bond geometry to one O(10) and one O(5) atom. The O(4)-O(10) bond length is 1.39 Å. The O(4)-O(5) bond length is 2.00 Å. In the sixth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one O(4) and two equivalent O(7) atoms. Both O(5)-O(7) bond lengths are 1.67 Å. In the seventh O site, O(6) is bonded in a bent 150 degrees geometry to one O(3) and one O(9) atom. The O(6)-O(9) bond length is 1.39 Å. In the eighth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one O(9) and two equivalent O(5) atoms. The O(7)-O(9) bond length is 2.00 Å. In the ninth O site, O(8) is bonded in a distorted single-bond geometry to one P(4) and one O(10) atom. The O(8)-O(10) bond length is 1.67 Å. In the tenth O site, O(9) is bonded in a distorted water-like geometry to one Sn(1), one O(6), and one O(7) atom. In the eleventh O site, O(10) is bonded in a bent 150 degrees geometry to one O(4) and one O(8) atom. In the twelfth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one O(9) and two equivalent O(5) atoms. The O(7)-O(9) bond length is 2.00 Å. Both O(7)-O(5) bond lengths are 1.67 Å. In the thirteenth O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Sn(2), two equivalent Sn(1), one P(1), and one P(3) atom. The O(1)-Sn(2) bond length is 1.46 Å. Both O(1)-Sn(1) bond lengths are 1.46 Å. The O(1)-P(1) bond length is 2.38 Å. The O(1)-P(3) bond length is 1.17 Å. In the fourteenth O site, O(6) is bonded in a bent 150 degrees geometry to one O(3) and one O(9) atom. The O(6)-O(3) bond length is 1.67 Å. The O(6)-O(9) bond length is 1.39 Å.