data_Na3Ni2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.23
_cell_length_b   6.5
_cell_length_c   10.3
_cell_angle_alpha   90.0
_cell_angle_beta   118.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Ni2P2(CO7)2
_chemical_formula_sum   'Na6 Ni4 P4 C4 O28'
_cell_volume   602.37
_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
  Na  Na0  1  0.35  0.49  0.2  1.0
  Na  Na1  1  0.45  0.08  0.33  1.0
  Na  Na2  1  0.45  0.15  0.28  1.0
  Na  Na3  1  0.86  0.4  0.78  1.0
  Na  Na4  1  0.87  0.33  0.72  1.0
  Na  Na5  1  0.97  0.24  0.86  1.0
  Ni  Ni6  1  0.2  0.59  0.61  1.0
  Ni  Ni7  1  0.5  0.84  0.94  1.0
  Ni  Ni8  1  0.82  0.59  0.12  1.0
  Ni  Ni9  1  0.12  0.84  0.44  1.0
  P  P10  1  0.02  0.86  0.61  1.0
  P  P11  1  0.74  0.6  0.84  1.0
  P  P12  1  0.57  0.85  0.22  1.0
  P  P13  1  0.3  0.61  0.44  1.0
  C  C14  1  0.92  0.91  0.95  1.0
  C  C15  1  0.44  0.88  0.44  1.0
  C  C16  1  0.87  0.62  0.62  1.0
  C  C17  1  0.4  0.66  0.11  1.0
  O  O18  1  0.17  0.67  0.34  1.0
  O  O19  1  0.09  0.08  0.42  1.0
  O  O20  1  0.06  0.65  0.53  1.0
  O  O21  1  0.91  0.65  0.54  1.0
  O  O22  1  0.56  0.81  0.01  1.0
  O  O23  1  0.2  0.56  0.58  1.0
  O  O24  1  0.82  0.88  0.94  1.0
  O  O25  1  0.7  0.39  0.92  1.0
  O  O26  1  0.71  0.82  0.92  1.0
  O  O27  1  0.66  0.89  0.33  1.0
  O  O28  1  0.21  0.91  0.85  1.0
  O  O29  1  0.54  0.84  0.14  1.0
  O  O30  1  0.1  0.62  0.85  1.0
  O  O31  1  0.68  0.65  0.29  1.0
  O  O32  1  0.63  0.9  0.76  1.0
  O  O33  1  0.22  0.88  0.2  1.0
  O  O34  1  0.78  0.59  0.92  1.0
  O  O35  1  0.1  0.66  0.2  1.0
  O  O36  1  0.66  0.64  0.73  1.0
  O  O37  1  0.61  0.07  0.14  1.0
  O  O38  1  0.62  0.64  0.14  1.0
  O  O39  1  0.5  0.63  0.12  1.0
  O  O40  1  0.12  0.81  0.47  1.0
  O  O41  1  0.76  0.56  0.04  1.0
  O  O42  1  0.41  0.91  0.51  1.0
  O  O43  1  0.22  0.83  0.64  1.0
  O  O44  1  0.26  0.4  0.53  1.0
  O  O45  1  0.14  0.92  0.72  1.0

data_Na3Ni2P2(CO7)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.5
_cell_length_b   10.23
_cell_length_c   10.3
_cell_angle_alpha   118.48
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Ni2P2(CO7)2
_chemical_formula_sum   'Na6 Ni4 P4 C4 O28'
_cell_volume   602.37
_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
  Na  Na0  1  0.51  0.65  0.8  1.0
  Na  Na1  1  0.6  0.14  0.22  1.0
  Na  Na2  1  0.67  0.13  0.28  1.0
  Na  Na3  1  0.76  0.03  0.14  1.0
  Na  Na4  1  0.85  0.55  0.72  1.0
  Na  Na5  1  0.92  0.55  0.67  1.0
  Ni  Ni6  1  0.16  0.5  0.06  1.0
  Ni  Ni7  1  0.16  0.88  0.56  1.0
  Ni  Ni8  1  0.41  0.18  0.88  1.0
  Ni  Ni9  1  0.41  0.8  0.39  1.0
  P  P10  1  0.14  0.98  0.39  1.0
  P  P11  1  0.15  0.43  0.78  1.0
  P  P12  1  0.39  0.7  0.56  1.0
  P  P13  1  0.4  0.26  0.16  1.0
  C  C14  1  0.09  0.08  0.05  1.0
  C  C15  1  0.12  0.56  0.56  1.0
  C  C16  1  0.34  0.6  0.89  1.0
  C  C17  1  0.38  0.13  0.38  1.0
  O  O18  1  0.08  0.86  0.28  1.0
  O  O19  1  0.09  0.79  0.15  1.0
  O  O20  1  0.09  0.59  0.49  1.0
  O  O21  1  0.1  0.37  0.24  1.0
  O  O22  1  0.11  0.34  0.67  1.0
  O  O23  1  0.12  0.18  0.06  1.0
  O  O24  1  0.12  0.78  0.8  1.0
  O  O25  1  0.16  0.46  0.86  1.0
  O  O26  1  0.17  0.78  0.36  1.0
  O  O27  1  0.18  0.29  0.08  1.0
  O  O28  1  0.19  0.88  0.53  1.0
  O  O29  1  0.19  0.44  0.99  1.0
  O  O30  1  0.33  0.83  0.66  1.0
  O  O31  1  0.34  0.9  0.8  1.0
  O  O32  1  0.35  0.09  0.46  1.0
  O  O33  1  0.35  0.32  0.71  1.0
  O  O34  1  0.35  0.94  0.47  1.0
  O  O35  1  0.36  0.34  0.27  1.0
  O  O36  1  0.36  0.38  0.86  1.0
  O  O37  1  0.37  0.5  0.88  1.0
  O  O38  1  0.38  0.9  0.15  1.0
  O  O39  1  0.41  0.22  0.08  1.0
  O  O40  1  0.44  0.8  0.42  1.0
  O  O41  1  0.44  0.24  0.96  1.0
  O  O42  1  0.6  0.74  0.47  1.0
  O  O43  1  0.61  0.3  0.08  1.0
  O  O44  1  0.92  0.91  0.58  1.0
  O  O45  1  0.93  0.39  0.86  1.0

Na Na Na Na Na Na Ni Ni Ni Ni P P P P C C C C 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
Na Na Na Na Na Na Ni Ni Ni Ni P P P P C C C C 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 17 o o o 1 2 o o o 3 4 o o o 3 5 o o o 3 30 + o o 4 5 o o o 4 30 + o o 5 30 + o o 6 23 o o o 6 20 o o o 6 43 o o o 6 44 o o o 7 22 o o + 8 41 o o o 9 40 o o o 9 19 o + o 9 43 o o o 10 45 o o o 10 30 o o o 11 34 o o o 11 25 o o o 11 36 o o o 12 29 o o o 12 27 o o o 12 31 o o o 12 37 o + o 13 18 o o o 13 44 o o o 14 24 o o o 15 42 o o o 16 21 o o o 16 30 + o o 17 39 o o o 17 30 o o - 18 35 o o o 18 33 o o o 19 40 o - o 20 21 - o o 20 23 o o o 20 40 o o o 21 30 + o o 22 37 o + o 23 43 o o o 23 44 o o o 24 26 o o o 24 32 o o o 25 34 o o o 25 41 o o + 26 32 o o o 27 31 o o o 28 45 o o o 28 30 o o o 29 37 o + o 30 45 o o o 31 38 o o o 32 36 o o o 33 35 o o o 38 39 o o o 40 43 o o o 43 45 o o o 
Na3Ni2P2(CO7)2 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a single-bond geometry to one C(4), one O(16), and one O(18) atom. The Na(1)-C(4) bond length is 1.62 Å. The Na(1)-O(16) bond length is 2.84 Å. The Na(1)-O(18) bond length is 2.78 Å. In the second Na site, Na(2) is bonded in a 1-coordinate geometry to one Na(3), one C(2), and one O(16) atom. The Na(2)-Na(3) bond length is 0.74 Å. The Na(2)-C(2) bond length is 1.74 Å. The Na(2)-O(16) bond length is 2.49 Å. In the third Na site, Na(3) is bonded in a 2-coordinate geometry to one Na(2), one O(16), and one O(20) atom. The Na(3)-O(16) bond length is 2.79 Å. The Na(3)-O(20) bond length is 2.69 Å. In the fourth Na site, Na(4) is bonded in a 8-coordinate geometry to one Na(5), one Na(6), one C(3), one P(2), one O(13), one O(17), one O(19), and one O(8) atom. The Na(4)-Na(5) bond length is 0.74 Å. The Na(4)-Na(6) bond length is 1.43 Å. The Na(4)-C(3) bond length is 2.23 Å. The Na(4)-P(2) bond length is 2.08 Å. The Na(4)-O(13) bond length is 2.58 Å. The Na(4)-O(17) bond length is 2.36 Å. The Na(4)-O(19) bond length is 2.44 Å. The Na(4)-O(8) bond length is 2.70 Å. In the fifth Na site, Na(5) is bonded in a 1-coordinate geometry to one Na(4) and one Na(6) atom. The Na(5)-Na(6) bond length is 1.42 Å. In the sixth Na site, Na(6) is bonded in a 4-coordinate geometry to one Na(4), one Na(5), one C(1), and one O(13) atom. The Na(6)-C(1) bond length is 2.49 Å. The Na(6)-O(13) bond length is 2.84 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one O(26), one O(3), and one O(6) atom. The Ni(1)-O(26) bond length is 1.62 Å. The Ni(1)-O(3) bond length is 1.31 Å. The Ni(1)-O(6) bond length is 0.35 Å. In the second Ni site, Ni(2) is bonded in a single-bond geometry to one O(5) and one O(9) atom. The Ni(2)-O(5) bond length is 0.73 Å. The Ni(2)-O(9) bond length is 2.24 Å. In the third Ni site, Ni(3) is bonded in a single-bond geometry to one O(18), one O(21), and one O(24) atom. The Ni(3)-O(18) bond length is 2.67 Å. The Ni(3)-O(21) bond length is 2.17 Å. The Ni(3)-O(24) bond length is 0.73 Å. In the fourth Ni site, Ni(4) is bonded in a single-bond geometry to one O(1), one O(2), and one O(23) atom. The Ni(4)-O(1) bond length is 1.75 Å. The Ni(4)-O(2) bond length is 1.62 Å. The Ni(4)-O(23) bond length is 0.35 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one Na(6) and one O(7) atom. The C(1)-O(7) bond length is 0.98 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one Na(2) and one O(25) atom. The C(2)-O(25) bond length is 1.02 Å. In the third C site, C(3) is bonded in a single-bond geometry to one Na(4) and one O(4) atom. The C(3)-O(4) bond length is 1.02 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one O(22) atom. The C(4)-O(22) bond length is 0.98 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one O(28), one O(3), and one O(4) atom. The P(1)-O(28) bond length is 1.28 Å. The P(1)-O(3) bond length is 1.81 Å. The P(1)-O(4) bond length is 1.67 Å. In the second P site, P(2) is bonded in a distorted bent 150 degrees geometry to one Na(4), one O(17), one O(19), one O(8), and one O(9) atom. The P(2)-O(17) bond length is 0.76 Å. The P(2)-O(19) bond length is 1.04 Å. The P(2)-O(8) bond length is 1.81 Å. The P(2)-O(9) bond length is 1.75 Å. In the third P site, P(3) is bonded in a distorted bent 150 degrees geometry to one O(10), one O(12), one O(14), and one O(20) atom. The P(3)-O(10) bond length is 1.04 Å. The P(3)-O(12) bond length is 0.76 Å. The P(3)-O(14) bond length is 1.66 Å. The P(3)-O(20) bond length is 1.75 Å. In the fourth P site, P(4) is bonded in a distorted single-bond geometry to one O(1) and one O(27) atom. The P(4)-O(1) bond length is 1.28 Å. The P(4)-O(27) bond length is 1.81 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ni(4), one P(4), and one O(18) atom. The O(1)-O(18) bond length is 1.26 Å. In the second O site, O(2) is bonded in a single-bond geometry to one Ni(4) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ni(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one C(3) and one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Ni(2) and one O(21) atom. The O(5)-O(21) bond length is 1.60 Å. In the sixth O site, O(6) is bonded in a single-bond geometry to one Ni(1) and one O(27) atom. The O(6)-O(27) bond length is 1.49 Å. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one C(1) and one O(9) atom. The O(7)-O(9) bond length is 1.12 Å. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(4), one P(2), one O(17), and one O(24) atom. The O(8)-O(17) bond length is 1.55 Å. The O(8)-O(24) bond length is 1.60 Å. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ni(2), one P(2), one O(15), one O(17), and one O(7) atom. The O(9)-O(15) bond length is 1.53 Å. The O(9)-O(17) bond length is 1.65 Å. In the tenth O site, O(10) is bonded in a single-bond geometry to one P(3) and one O(14) atom. The O(10)-O(14) bond length is 1.63 Å. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one O(28) atom. The O(11)-O(28) bond length is 1.26 Å. In the twelfth O site, O(12) is bonded in a single-bond geometry to one P(3) and one O(21) atom. The O(12)-O(21) bond length is 1.55 Å. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Na(4) and one Na(6) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one P(3), one O(10), and one O(21) atom. The O(14)-O(21) bond length is 1.41 Å. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one O(19) and one O(9) atom. The O(15)-O(19) bond length is 1.81 Å. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(3), and one O(18) atom. The O(16)-O(18) bond length is 1.83 Å. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one Na(4), one P(2), one O(8), and one O(9) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Na(1), one Ni(3), one O(1), and one O(16) atom. In the nineteenth O site, O(19) is bonded in a single-bond geometry to one Na(4), one P(2), and one O(15) atom. In the twentieth O site, O(20) is bonded in a 2-coordinate geometry to one Na(3) and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Ni(3), one O(12), one O(14), one O(22), and one O(5) atom. The O(21)-O(22) bond length is 1.13 Å. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one C(4) and one O(21) atom. In the twenty-third O site, O(23) is bonded in a single-bond geometry to one Ni(4) atom. In the twenty-fourth O site, O(24) is bonded in a single-bond geometry to one Ni(3) and one O(8) atom. In the twenty-fifth O site, O(25) is bonded in a single-bond geometry to one C(2) atom. In the twenty-sixth O site, O(26) is bonded in a 1-coordinate geometry to one Ni(1) atom. In the twenty-seventh O site, O(27) is bonded in a distorted L-shaped geometry to one P(4) and one O(6) atom. In the twenty-eighth O site, O(28) is bonded in a single-bond geometry to one P(1) and one O(11) atom.