The structure described by NaFe3P3O13 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 7-coordinate geometry to one O(9), two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(7), and two equivalent O(2) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the third Fe site, Fe(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(7), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with three equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. In the second P site, P(2) is bonded to one O(10), one O(3), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and  a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-55°. In the third P site, P(3) is bonded to one O(1), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Fe(3) and one P(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(3) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Fe(2), and one P(1) atom. In the fourth O site, O(3) is bonded in a linear geometry to one Fe(2) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Na(1), one Fe(3), and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(3) atom. is represented by the CIF card [CIF]
data_NaFe3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.389
_cell_length_b   7.627
_cell_length_c   10.403
_cell_angle_alpha   80.623
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   500.097
_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  0.750  0.340  0.189  1.0
  Na  Na1  1  0.250  0.660  0.811  1.0
  Fe  Fe2  1  0.250  0.642  0.196  1.0
  Fe  Fe3  1  0.750  0.358  0.804  1.0
  Fe  Fe4  1  0.250  0.214  0.440  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.750  0.786  0.560  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  P  P8  1  0.250  0.782  0.485  1.0
  P  P9  1  0.750  0.218  0.515  1.0
  P  P10  1  0.250  0.257  0.763  1.0
  P  P11  1  0.750  0.743  0.237  1.0
  P  P12  1  0.750  0.689  0.885  1.0
  P  P13  1  0.250  0.311  0.115  1.0
  O  O14  1  0.750  0.649  0.742  1.0
  O  O15  1  0.557  0.252  0.425  1.0
  O  O16  1  0.250  0.204  0.627  1.0
  O  O17  1  0.550  0.793  0.909  1.0
  O  O18  1  0.750  0.350  0.612  1.0
  O  O19  1  0.750  0.122  0.908  1.0
  O  O20  1  0.250  0.650  0.388  1.0
  O  O21  1  0.050  0.207  0.091  1.0
  O  O22  1  0.250  0.974  0.409  1.0
  O  O23  1  0.750  0.026  0.591  1.0
  O  O24  1  0.059  0.370  0.787  1.0
  O  O25  1  0.250  0.878  0.092  1.0
  O  O26  1  0.559  0.630  0.213  1.0
  O  O27  1  0.750  0.496  0.960  1.0
  O  O28  1  0.750  0.796  0.373  1.0
  O  O29  1  0.450  0.207  0.091  1.0
  O  O30  1  0.943  0.252  0.425  1.0
  O  O31  1  0.443  0.748  0.575  1.0
  O  O32  1  0.441  0.370  0.787  1.0
  O  O33  1  0.250  0.351  0.258  1.0
  O  O34  1  0.750  0.917  0.132  1.0
  O  O35  1  0.250  0.083  0.868  1.0
  O  O36  1  0.941  0.630  0.213  1.0
  O  O37  1  0.950  0.793  0.909  1.0
  O  O38  1  0.057  0.748  0.575  1.0
  O  O39  1  0.250  0.504  0.040  1.0
[/CIF]
.
The structure described by NaFe3P3O13 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 7-coordinate geometry to one O(9), two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(7), and two equivalent O(2) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the third Fe site, Fe(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(7), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with three equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. In the second P site, P(2) is bonded to one O(10), one O(3), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and  a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-55°. In the third P site, P(3) is bonded to one O(1), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Fe(3) and one P(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(3) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Fe(2), and one P(1) atom. In the fourth O site, O(3) is bonded in a linear geometry to one Fe(2) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Na(1), one Fe(3), and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(3) atom. is represented by the CIF card [CIF]
data_NaFe3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.389
_cell_length_b   7.627
_cell_length_c   10.403
_cell_angle_alpha   80.623
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   500.097
_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  0.750  0.340  0.189  1.0
  Na  Na1  1  0.250  0.660  0.811  1.0
  Fe  Fe2  1  0.250  0.642  0.196  1.0
  Fe  Fe3  1  0.750  0.358  0.804  1.0
  Fe  Fe4  1  0.250  0.214  0.440  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.750  0.786  0.560  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  P  P8  1  0.250  0.782  0.485  1.0
  P  P9  1  0.750  0.218  0.515  1.0
  P  P10  1  0.250  0.257  0.763  1.0
  P  P11  1  0.750  0.743  0.237  1.0
  P  P12  1  0.750  0.689  0.885  1.0
  P  P13  1  0.250  0.311  0.115  1.0
  O  O14  1  0.750  0.649  0.742  1.0
  O  O15  1  0.557  0.252  0.425  1.0
  O  O16  1  0.250  0.204  0.627  1.0
  O  O17  1  0.550  0.793  0.909  1.0
  O  O18  1  0.750  0.350  0.612  1.0
  O  O19  1  0.750  0.122  0.908  1.0
  O  O20  1  0.250  0.650  0.388  1.0
  O  O21  1  0.050  0.207  0.091  1.0
  O  O22  1  0.250  0.974  0.409  1.0
  O  O23  1  0.750  0.026  0.591  1.0
  O  O24  1  0.059  0.370  0.787  1.0
  O  O25  1  0.250  0.878  0.092  1.0
  O  O26  1  0.559  0.630  0.213  1.0
  O  O27  1  0.750  0.496  0.960  1.0
  O  O28  1  0.750  0.796  0.373  1.0
  O  O29  1  0.450  0.207  0.091  1.0
  O  O30  1  0.943  0.252  0.425  1.0
  O  O31  1  0.443  0.748  0.575  1.0
  O  O32  1  0.441  0.370  0.787  1.0
  O  O33  1  0.250  0.351  0.258  1.0
  O  O34  1  0.750  0.917  0.132  1.0
  O  O35  1  0.250  0.083  0.868  1.0
  O  O36  1  0.941  0.630  0.213  1.0
  O  O37  1  0.950  0.793  0.909  1.0
  O  O38  1  0.057  0.748  0.575  1.0
  O  O39  1  0.250  0.504  0.040  1.0
[/CIF]
.