data_Na3Fe2P(CO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.93
_cell_length_b   9.84
_cell_length_c   9.93
_cell_angle_alpha   60.27
_cell_angle_beta   59.43
_cell_angle_gamma   60.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Fe2P(CO4)4
_chemical_formula_sum   'Na6 Fe4 P2 C8 O32'
_cell_volume   685.88
_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  0.48  0.44  0.24  1.0
  Na  Na1  1  0.45  0.72  0.24  1.0
  Na  Na2  1  1.0  0.18  0.72  1.0
  Na  Na3  1  0.93  0.98  0.72  1.0
  Na  Na4  1  0.44  0.62  0.21  1.0
  Na  Na5  1  0.96  0.08  0.73  1.0
  Fe  Fe6  1  0.24  0.36  0.47  1.0
  Fe  Fe7  1  0.72  0.26  0.99  1.0
  Fe  Fe8  1  0.69  0.8  0.47  1.0
  Fe  Fe9  1  0.2  0.9  0.99  1.0
  P  P10  1  0.48  0.54  0.22  1.0
  P  P11  1  0.96  0.08  0.74  1.0
  C  C12  1  0.67  0.85  0.42  1.0
  C  C13  1  0.22  0.39  0.42  1.0
  C  C14  1  0.2  0.85  0.92  1.0
  C  C15  1  0.68  0.38  0.92  1.0
  C  C16  1  0.19  0.85  0.94  1.0
  C  C17  1  0.73  0.31  0.94  1.0
  C  C18  1  0.2  0.31  0.44  1.0
  C  C19  1  0.72  0.84  0.44  1.0
  O  O20  1  0.23  0.01  0.18  1.0
  O  O21  1  0.9  0.84  0.23  1.0
  O  O22  1  0.02  0.32  0.23  1.0
  O  O23  1  0.68  0.0  0.19  1.0
  O  O24  1  0.22  0.55  0.7  1.0
  O  O25  1  0.39  0.66  0.11  1.0
  O  O26  1  0.57  0.42  0.11  1.0
  O  O27  1  0.41  0.19  0.42  1.0
  O  O28  1  0.47  0.05  0.42  1.0
  O  O29  1  0.37  0.01  0.94  1.0
  O  O30  1  0.55  0.15  0.94  1.0
  O  O31  1  0.59  0.62  0.37  1.0
  O  O32  1  0.37  0.46  0.37  1.0
  O  O33  1  0.38  0.86  0.71  1.0
  O  O34  1  0.54  0.3  0.71  1.0
  O  O35  1  0.72  0.54  0.66  1.0
  O  O36  1  0.7  0.15  0.18  1.0
  O  O37  1  0.04  0.82  0.16  1.0
  O  O38  1  0.85  0.42  0.16  1.0
  O  O39  1  0.05  0.2  0.63  1.0
  O  O40  1  0.87  0.96  0.63  1.0
  O  O41  1  0.93  0.51  0.94  1.0
  O  O42  1  0.99  0.65  0.94  1.0
  O  O43  1  0.89  0.61  0.42  1.0
  O  O44  1  0.03  0.55  0.42  1.0
  O  O45  1  0.85  0.24  0.84  1.0
  O  O46  1  0.04  0.0  0.84  1.0
  O  O47  1  0.24  0.16  0.19  1.0
  O  O48  1  0.71  0.61  0.7  1.0
  O  O49  1  0.37  0.28  0.69  1.0
  O  O50  1  0.56  0.88  0.69  1.0
  O  O51  1  0.16  0.7  0.66  1.0

data_Na3Fe2P(CO4)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.84
_cell_length_b   9.84
_cell_length_c   9.93
_cell_angle_alpha   119.7
_cell_angle_beta   119.7
_cell_angle_gamma   90.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Fe2P(CO4)4
_chemical_formula_sum   'Na6 Fe4 P2 C8 O32'
_cell_volume   685.88
_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  0.08  0.27  0.31  1.0
  Na  Na1  1  0.18  0.28  0.29  1.0
  Na  Na2  1  0.44  0.76  0.29  1.0
  Na  Na3  1  0.62  0.79  0.35  1.0
  Na  Na4  1  0.72  0.76  0.32  1.0
  Na  Na5  1  0.98  0.28  0.36  1.0
  Fe  Fe6  1  0.26  0.01  0.29  1.0
  Fe  Fe7  1  0.36  0.53  0.29  1.0
  Fe  Fe8  1  0.8  0.53  0.84  1.0
  Fe  Fe9  1  0.9  0.01  0.8  1.0
  P  P10  1  0.08  0.26  0.3  1.0
  P  P11  1  0.54  0.78  0.3  1.0
  C  C12  1  0.31  0.06  0.33  1.0
  C  C13  1  0.31  0.56  0.36  1.0
  C  C14  1  0.38  0.08  0.4  1.0
  C  C15  1  0.39  0.58  0.37  1.0
  C  C16  1  0.84  0.56  0.84  1.0
  C  C17  1  0.85  0.06  0.87  1.0
  C  C18  1  0.85  0.58  0.91  1.0
  C  C19  1  0.85  0.08  0.88  1.0
  O  O20  1  0.0  0.16  0.12  1.0
  O  O21  1  0.0  0.81  0.13  1.0
  O  O22  1  0.01  0.82  0.6  1.0
  O  O23  1  0.01  0.06  0.68  1.0
  O  O24  1  0.05  0.58  0.11  1.0
  O  O25  1  0.15  0.06  0.51  1.0
  O  O26  1  0.15  0.82  0.12  1.0
  O  O27  1  0.16  0.81  0.57  1.0
  O  O28  1  0.19  0.58  0.17  1.0
  O  O29  1  0.2  0.37  0.32  1.0
  O  O30  1  0.24  0.16  0.3  1.0
  O  O31  1  0.28  0.31  0.95  1.0
  O  O32  1  0.3  0.29  0.75  1.0
  O  O33  1  0.32  0.77  0.74  1.0
  O  O34  1  0.42  0.89  0.32  1.0
  O  O35  1  0.42  0.84  0.99  1.0
  O  O36  1  0.46  0.63  0.26  1.0
  O  O37  1  0.51  0.06  0.13  1.0
  O  O38  1  0.54  0.34  0.61  1.0
  O  O39  1  0.55  0.3  0.08  1.0
  O  O40  1  0.55  0.58  0.55  1.0
  O  O41  1  0.61  0.58  0.69  1.0
  O  O42  1  0.61  0.3  0.59  1.0
  O  O43  1  0.62  0.63  0.04  1.0
  O  O44  1  0.65  0.06  0.07  1.0
  O  O45  1  0.66  0.89  0.5  1.0
  O  O46  1  0.7  0.34  0.17  1.0
  O  O47  1  0.82  0.84  0.8  1.0
  O  O48  1  0.84  0.77  0.87  1.0
  O  O49  1  0.86  0.29  0.91  1.0
  O  O50  1  0.88  0.31  0.76  1.0
  O  O51  1  0.96  0.37  0.5  1.0

Na Na Na Na Na Na Fe Fe Fe Fe P P C C C C 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 O O O O
Na Na Na Na Na Na Fe Fe Fe Fe P P C C C C 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 O O O O 0 10 o o o 0 26 o o o 0 32 o o o 1 4 o o o 1 31 o o o 2 39 + o o 2 45 o o o 3 40 o o o 3 11 o + o 3 5 o + o 4 10 o o o 4 25 o o o 5 11 o o o 5 46 + o o 6 13 o o o 7 17 o o o 7 36 o o + 7 45 o o o 8 12 o o o 8 19 o o o 8 50 o o o 9 16 o o o 9 14 o o o 9 29 o + o 10 32 o o o 11 46 + o o 12 19 o o o 13 18 o o o 14 16 o o o 14 33 o o o 15 17 o o o 16 33 o o o 17 45 o o o 20 47 o o o 20 29 o o - 21 37 + o o 22 38 - o o 22 47 o o o 23 36 o o o 24 51 o o o 24 49 o o o 27 28 o o o 30 34 o o o 33 50 o o o 34 49 o o o 35 48 o o o 38 41 o o - 41 42 o o o 43 44 + o o 
Na3Fe2P(CO4)4 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 3-coordinate geometry to one P(1), one O(13), one O(7), and one O(8) atom. The Na(1)-P(1) bond length is 0.91 Å. The Na(1)-O(13) bond length is 1.21 Å. The Na(1)-O(7) bond length is 1.18 Å. The Na(1)-O(8) bond length is 2.42 Å. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one Na(5), one O(1), and one O(12) atom. The Na(2)-Na(5) bond length is 1.13 Å. The Na(2)-O(1) bond length is 2.61 Å. The Na(2)-O(12) bond length is 1.99 Å. In the third Na site, Na(3) is bonded in a 2-coordinate geometry to one P(2), one O(20), and one O(26) atom. The Na(3)-P(2) bond length is 1.05 Å. The Na(3)-O(20) bond length is 0.72 Å. The Na(3)-O(26) bond length is 1.45 Å. In the fourth Na site, Na(4) is bonded in a single-bond geometry to one O(21), one O(23), and one O(32) atom. The Na(4)-O(21) bond length is 1.36 Å. The Na(4)-O(23) bond length is 2.87 Å. The Na(4)-O(32) bond length is 2.70 Å. In the fifth Na site, Na(5) is bonded in a distorted water-like geometry to one Na(2), one P(1), and one O(6) atom. The Na(5)-P(1) bond length is 0.66 Å. The Na(5)-O(6) bond length is 1.14 Å. In the sixth Na site, Na(6) is bonded in a single-bond geometry to one P(2) atom. The Na(6)-P(2) bond length is 0.11 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one C(2), one C(7), one O(30), and one O(8) atom. The Fe(1)-C(2) bond length is 0.59 Å. The Fe(1)-C(7) bond length is 0.90 Å. The Fe(1)-O(30) bond length is 2.63 Å. The Fe(1)-O(8) bond length is 1.78 Å. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one C(6), one O(11), and one O(17) atom. The Fe(2)-C(6) bond length is 0.54 Å. The Fe(2)-O(11) bond length is 2.76 Å. The Fe(2)-O(17) bond length is 1.57 Å. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one C(1), one C(8), one O(24), one O(29), and one O(31) atom. The Fe(3)-C(1) bond length is 0.56 Å. The Fe(3)-C(8) bond length is 0.55 Å. The Fe(3)-O(24) bond length is 2.03 Å. The Fe(3)-O(29) bond length is 2.14 Å. The Fe(3)-O(31) bond length is 2.17 Å. In the fourth Fe site, Fe(4) is bonded in a 1-coordinate geometry to one C(3), one C(5), one O(1), one O(10), and one O(18) atom. The Fe(4)-C(3) bond length is 1.03 Å. The Fe(4)-C(5) bond length is 1.00 Å. The Fe(4)-O(1) bond length is 2.70 Å. The Fe(4)-O(10) bond length is 2.20 Å. The Fe(4)-O(18) bond length is 1.83 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one Fe(3), one O(4), and one O(9) atom. The C(1)-O(4) bond length is 1.99 Å. The C(1)-O(9) bond length is 1.97 Å. In the second C site, C(2) is bonded in a single-bond geometry to one Fe(1), one C(7), and one O(25) atom. The C(2)-C(7) bond length is 0.68 Å. The C(2)-O(25) bond length is 1.74 Å. In the third C site, C(3) is bonded in a 4-coordinate geometry to one Fe(4), one C(5), one O(14), and one O(27) atom. The C(3)-C(5) bond length is 0.18 Å. The C(3)-O(14) bond length is 1.90 Å. The C(3)-O(27) bond length is 1.78 Å. In the fourth C site, C(4) is bonded in a distorted water-like geometry to one C(6) and one O(7) atom. The C(4)-C(6) bond length is 0.63 Å. The C(4)-O(7) bond length is 1.76 Å. In the fifth C site, C(5) is bonded in a distorted L-shaped geometry to one Fe(4), one C(3), and one O(18) atom. The C(5)-O(18) bond length is 1.94 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one Fe(2), one C(4), and one O(26) atom. The C(6)-O(26) bond length is 1.21 Å. In the seventh C site, C(7) is bonded in a 4-coordinate geometry to one Fe(1), one C(2), one O(20), and one O(8) atom. The C(7)-O(20) bond length is 1.94 Å. The C(7)-O(8) bond length is 1.79 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one Fe(3) and one O(2) atom. The C(8)-O(2) bond length is 1.91 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a bent 150 degrees geometry to one Na(1) and one Na(5) atom. In the second P site, P(2) is bonded in a distorted single-bond geometry to one Na(3), one Na(6), and one O(27) atom. The P(2)-O(27) bond length is 1.25 Å. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), one Fe(4), one O(10), and one O(28) atom. The O(1)-O(10) bond length is 2.02 Å. The O(1)-O(28) bond length is 1.58 Å. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one C(8) and one O(18) atom. The O(2)-O(18) bond length is 1.13 Å. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one O(19) and one O(28) atom. The O(3)-O(19) bond length is 1.82 Å. The O(3)-O(28) bond length is 1.94 Å. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one C(1) and one O(17) atom. The O(4)-O(17) bond length is 1.49 Å. In the fifth O site, O(5) is bonded in a single-bond geometry to one O(32) atom. The O(5)-O(32) bond length is 1.19 Å. In the sixth O site, O(6) is bonded in a single-bond geometry to one Na(5) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Na(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Fe(1), one C(7), and one O(9) atom. The O(8)-O(9) bond length is 1.16 Å. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one C(1) and one O(8) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Fe(4) and one O(1) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Fe(2) and one O(15) atom. The O(11)-O(15) bond length is 2.04 Å. In the twelfth O site, O(12) is bonded in a single-bond geometry to one Na(2) atom. In the thirteenth O site, O(13) is bonded in a 1-coordinate geometry to one Na(1) atom. In the fourteenth O site, O(14) is bonded in a 1-coordinate geometry to one C(3) and one O(31) atom. The O(14)-O(31) bond length is 1.75 Å. In the fifteenth O site, O(15) is bonded in a water-like geometry to one O(11) and one O(30) atom. The O(15)-O(30) bond length is 2.02 Å. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one O(29) atom. The O(16)-O(29) bond length is 0.79 Å. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Fe(2) and one O(4) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Fe(4), one C(5), and one O(2) atom. In the nineteenth O site, O(19) is bonded in a water-like geometry to one O(22) and one O(3) atom. The O(19)-O(22) bond length is 1.85 Å. In the twentieth O site, O(20) is bonded in a single-bond geometry to one Na(3) and one C(7) atom. In the twenty-first O site, O(21) is bonded in a single-bond geometry to one Na(4) atom. In the twenty-second O site, O(22) is bonded in an L-shaped geometry to one O(19) and one O(23) atom. The O(22)-O(23) bond length is 1.71 Å. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one Na(4) and one O(22) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one O(25) atom. The O(24)-O(25) bond length is 1.21 Å. In the twenty-fifth O site, O(25) is bonded in a distorted bent 150 degrees geometry to one C(2) and one O(24) atom. In the twenty-sixth O site, O(26) is bonded in a distorted linear geometry to one Na(3) and one C(6) atom. In the twenty-seventh O site, O(27) is bonded in a distorted single-bond geometry to one C(3) and one P(2) atom. In the twenty-eighth O site, O(28) is bonded in a water-like geometry to one O(1) and one O(3) atom. In the twenty-ninth O site, O(29) is bonded in an L-shaped geometry to one Fe(3) and one O(16) atom. In the thirtieth O site, O(30) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one O(15) atom. In the thirty-first O site, O(31) is bonded in an L-shaped geometry to one Fe(3) and one O(14) atom. In the thirty-second O site, O(32) is bonded in a bent 150 degrees geometry to one Na(4) and one O(5) atom.