data_MnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13
_cell_length_b   7.84
_cell_length_c   9.41
_cell_angle_alpha   90.0
_cell_angle_beta   113.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnP2O7
_chemical_formula_sum   'Mn4 P8 O28'
_cell_volume   484.03
_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
  Mn  Mn0  1  0.72  0.0  0.33  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.16  0.92  0.33  1.0
  Mn  Mn3  1  0.57  0.92  0.0  1.0
  P  P4  1  0.68  0.98  0.78  1.0
  P  P5  1  0.6  0.9  0.55  1.0
  P  P6  1  0.13  0.4  0.9  1.0
  P  P7  1  0.47  0.32  0.09  1.0
  P  P8  1  0.97  0.52  0.57  1.0
  P  P9  1  0.31  0.44  0.76  1.0
  P  P10  1  0.84  0.94  0.11  1.0
  P  P11  1  0.76  0.86  0.88  1.0
  O  O12  1  0.52  0.77  0.86  1.0
  O  O13  1  0.81  0.6  0.26  1.0
  O  O14  1  0.4  0.76  0.9  1.0
  O  O15  1  0.89  0.85  0.43  1.0
  O  O16  1  0.04  0.9  0.05  1.0
  O  O17  1  0.47  0.52  0.07  1.0
  O  O18  1  0.51  0.33  0.99  1.0
  O  O19  1  0.58  0.41  0.33  1.0
  O  O20  1  0.77  0.69  0.47  1.0
  O  O21  1  0.06  0.83  0.34  1.0
  O  O22  1  0.54  0.75  0.65  1.0
  O  O23  1  0.89  0.86  0.72  1.0
  O  O24  1  0.02  0.33  0.66  1.0
  O  O25  1  0.09  0.25  0.0  1.0
  O  O26  1  0.35  0.59  0.66  1.0
  O  O27  1  0.42  0.51  1.0  1.0
  O  O28  1  0.56  0.98  0.94  1.0
  O  O29  1  0.9  0.09  0.01  1.0
  O  O30  1  0.38  0.01  0.32  1.0
  O  O31  1  0.68  0.15  0.19  1.0
  O  O32  1  0.87  0.43  0.33  1.0
  O  O33  1  0.94  0.51  0.67  1.0
  O  O34  1  0.97  0.32  0.59  1.0
  O  O35  1  0.4  0.94  0.61  1.0
  O  O36  1  0.56  0.99  0.23  1.0
  O  O37  1  0.04  0.07  0.76  1.0
  O  O38  1  0.63  0.23  0.4  1.0
  O  O39  1  0.92  0.07  0.8  1.0

data_MnP2O7
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.13
_cell_length_b   7.84
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   111.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnP2O7
_chemical_formula_sum   'Mn4 P8 O28'
_cell_volume   484.03
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.39  0.0  0.67  1.0
  Mn  Mn2  1  0.57  0.08  0.0  1.0
  Mn  Mn3  1  0.83  0.08  0.67  1.0
  P  P4  1  0.06  0.1  0.45  1.0
  P  P5  1  0.24  0.6  0.1  1.0
  P  P6  1  0.37  0.68  0.91  1.0
  P  P7  1  0.41  0.48  0.43  1.0
  P  P8  1  0.55  0.56  0.24  1.0
  P  P9  1  0.73  0.06  0.89  1.0
  P  P10  1  0.88  0.14  0.12  1.0
  P  P11  1  0.9  0.02  0.22  1.0
  O  O12  1  0.06  0.99  0.68  1.0
  O  O13  1  0.09  0.75  1.0  1.0
  O  O14  1  0.12  0.93  0.2  1.0
  O  O15  1  0.17  0.14  0.28  1.0
  O  O16  1  0.23  0.77  0.6  1.0
  O  O17  1  0.25  0.59  0.67  1.0
  O  O18  1  0.27  0.49  0.33  1.0
  O  O19  1  0.28  0.93  0.24  1.0
  O  O20  1  0.3  0.31  0.53  1.0
  O  O21  1  0.33  0.01  0.77  1.0
  O  O22  1  0.36  0.67  0.34  1.0
  O  O23  1  0.38  0.68  0.41  1.0
  O  O24  1  0.41  0.48  0.93  1.0
  O  O25  1  0.43  0.49  0.0  1.0
  O  O26  1  0.45  0.15  0.57  1.0
  O  O27  1  0.49  0.85  0.81  1.0
  O  O28  1  0.5  0.24  0.1  1.0
  O  O29  1  0.52  0.67  0.01  1.0
  O  O30  1  0.53  0.57  0.67  1.0
  O  O31  1  0.55  0.4  0.74  1.0
  O  O32  1  0.61  0.02  0.06  1.0
  O  O33  1  0.66  0.23  0.14  1.0
  O  O34  1  0.69  0.41  0.34  1.0
  O  O35  1  0.72  0.17  0.66  1.0
  O  O36  1  0.79  0.06  0.39  1.0
  O  O37  1  0.89  0.25  0.35  1.0
  O  O38  1  0.9  0.91  0.99  1.0
  O  O39  1  1.0  0.1  0.95  1.0

Mn Mn Mn Mn 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
Mn Mn Mn Mn 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 36 o - o 0 15 o - o 0 31 o o o 1 29 - o o 1 16 o - o 1 10 - - o 2 21 o o o 2 30 o + o 3 28 o o - 3 10 o o o 4 11 o o o 4 5 o o o 4 23 o o o 4 35 o o o 5 22 o o o 5 35 o o o 5 23 o o o 6 25 o o + 7 18 o o - 7 31 o o o 8 33 o o o 8 20 o o o 9 26 o o o 10 11 o o - 10 28 o o - 10 16 + o o 10 29 o + o 11 23 o o o 12 14 o o o 12 22 o o o 13 32 o o o 15 20 o o o 15 21 + o o 17 27 o o - 19 38 o o o 22 26 o o o 22 35 o o o 23 37 + + o 23 39 o + o 24 34 - o o 25 29 - o o 30 36 o - o 31 36 o - o 37 39 - o o 
MnP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 1-coordinate geometry to one O(20), one O(25), one O(27), and one O(4) atom. The Mn(1)-O(20) bond length is 1.71 Å. The Mn(1)-O(25) bond length is 1.20 Å. The Mn(1)-O(27) bond length is 2.13 Å. The Mn(1)-O(4) bond length is 1.71 Å. In the second Mn site, Mn(2) is bonded in a 2-coordinate geometry to one P(8), one O(18), one O(28), and one O(5) atom. The Mn(2)-P(8) bond length is 1.97 Å. The Mn(2)-O(18) bond length is 1.01 Å. The Mn(2)-O(28) bond length is 1.82 Å. The Mn(2)-O(5) bond length is 0.88 Å. In the third Mn site, Mn(3) is bonded in a 1-coordinate geometry to one O(10), one O(19), and one O(24) atom. The Mn(3)-O(10) bond length is 1.01 Å. The Mn(3)-O(19) bond length is 1.79 Å. The Mn(3)-O(24) bond length is 2.55 Å. In the fourth Mn site, Mn(4) is bonded in a single-bond geometry to one P(7), one O(1), one O(17), and one O(3) atom. The Mn(4)-P(7) bond length is 1.84 Å. The Mn(4)-O(1) bond length is 1.71 Å. The Mn(4)-O(17) bond length is 0.72 Å. The Mn(4)-O(3) bond length is 1.71 Å. There are seven inequivalent P sites. In the first P site, P(1) is bonded in a 5-coordinate geometry to one P(8), one O(12), one O(17), one O(24), and one O(28) atom. The P(1)-P(8) bond length is 1.23 Å. The P(1)-O(12) bond length is 2.03 Å. The P(1)-O(17) bond length is 2.03 Å. The P(1)-O(24) bond length is 2.05 Å. The P(1)-O(28) bond length is 1.81 Å. In the second P site, P(2) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(19), one O(24), and one O(9) atom. The P(2)-O(11) bond length is 1.72 Å. The P(2)-O(12) bond length is 2.05 Å. The P(2)-O(19) bond length is 2.26 Å. The P(2)-O(24) bond length is 1.82 Å. The P(2)-O(9) bond length is 2.29 Å. In the third P site, P(3,6) is bonded in a 4-coordinate geometry to one O(13), one O(14), one O(16), and one O(22) atom. The P(3,6)-O(13) bond length is 2.07 Å. The P(3,6)-O(14) bond length is 1.62 Å. The P(3,6)-O(16) bond length is 2.10 Å. The P(3,6)-O(22) bond length is 2.21 Å. In the fourth P site, P(4) is bonded in a distorted single-bond geometry to one O(16), one O(20), one O(6), one O(7), and one O(8) atom. The P(4)-O(16) bond length is 1.74 Å. The P(4)-O(20) bond length is 1.91 Å. The P(4)-O(6) bond length is 1.64 Å. The P(4)-O(7) bond length is 1.13 Å. The P(4)-O(8) bond length is 2.13 Å. In the fifth P site, P(5) is bonded in a distorted single-bond geometry to one O(13), one O(21), one O(22), one O(23), and one O(9) atom. The P(5)-O(13) bond length is 1.74 Å. The P(5)-O(21) bond length is 2.13 Å. The P(5)-O(22) bond length is 1.13 Å. The P(5)-O(23) bond length is 1.64 Å. The P(5)-O(9) bond length is 1.91 Å. In the sixth P site, P(7) is bonded in a 5-coordinate geometry to one Mn(4), one O(10), one O(18), one O(20), and one O(5) atom. The P(7)-O(10) bond length is 2.26 Å. The P(7)-O(18) bond length is 1.72 Å. The P(7)-O(20) bond length is 2.29 Å. The P(7)-O(5) bond length is 1.82 Å. In the seventh P site, P(8) is bonded in a 7-coordinate geometry to one Mn(2), one P(1), one O(1), one O(11), one O(12), one O(17), and one O(5) atom. The P(8)-O(1) bond length is 1.81 Å. The P(8)-O(11) bond length is 2.26 Å. The P(8)-O(12) bond length is 2.03 Å. The P(8)-O(17) bond length is 2.03 Å. The P(8)-O(5) bond length is 2.05 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(4), one P(8), and one O(3) atom. The O(1)-O(3) bond length is 1.04 Å. In the second O site, O(2) is bonded in a single-bond geometry to one O(21) atom. The O(2)-O(21) bond length is 1.51 Å. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Mn(4) and one O(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Mn(1) and one O(9) atom. The O(4)-O(9) bond length is 1.61 Å. In the fifth O site, O(5) is bonded in a single-bond geometry to one Mn(2), one P(7), and one P(8) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one P(4) and one O(16) atom. The O(6)-O(16) bond length is 0.64 Å. In the seventh O site, O(7) is bonded in a single-bond geometry to one P(3,6); one P(4); and one O(16) atom. The O(7)-P(3,6) bond length is 2.21 Å. The O(7)-O(16) bond length is 1.55 Å. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one P(4) and one O(27) atom. The O(8)-O(27) bond length is 1.51 Å. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one P(2), one P(5), and one O(4) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Mn(3) and one P(7) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one P(2), one P(8), and one O(24) atom. The O(11)-O(24) bond length is 1.74 Å. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one P(1), one P(2), and one P(8) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one P(5); two equivalent P(3,6); one O(22); and one O(23) atom. The O(13)-O(22) bond length is 1.55 Å. The O(13)-O(23) bond length is 0.64 Å. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one P(3,6) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one P(3,6) atom. The O(15)-P(3,6) bond length is 1.62 Å. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one P(4); two equivalent P(3,6); one O(6); and one O(7) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one Mn(4), one P(1), and one P(8) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one Mn(2) and one P(7) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Mn(3) and one P(2) atom. In the twentieth O site, O(20) is bonded in a 2-coordinate geometry to one Mn(1), one P(4), and one P(7) atom. In the twenty-first O site, O(21) is bonded in a 2-coordinate geometry to one P(5) and one O(2) atom. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one P(3,6); one P(5); and one O(13) atom. In the twenty-third O site, O(23) is bonded in an L-shaped geometry to one P(5) and one O(13) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Mn(3), one P(1), one P(2), and one O(11) atom. In the twenty-fifth O site, O(25) is bonded in a single-bond geometry to one Mn(1) atom. In the twenty-sixth O site, O(26) is bonded in a single-bond geometry to one O(28) atom. The O(26)-O(28) bond length is 1.04 Å. In the twenty-seventh O site, O(27) is bonded in a 2-coordinate geometry to one Mn(1) and one O(8) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Mn(2), one P(1), and one O(26) atom.