The crystal structure described by Na6Fe(SO4)4 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(4), one O(6), one O(8), and two equivalent O(3) atoms to form distorted NaO5 square pyramids that share corners with two equivalent Na(2)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(1)O5 square pyramid, and  an edgeedge with one S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 63-76°. In the second Na site, Na(2) is bonded to one O(2), one O(4), one O(7), one O(8), and two equivalent O(6) atoms to form NaO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Na(1)O5 square pyramids, corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(1)O5 square pyramid, and  an edgeedge with one S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(5), one O(7), one O(8), and two equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with two equivalent S(2)O4 tetrahedra, and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form SO4 tetrahedra that share corners with two equivalent Na(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one Na(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 9-61°. In the second S site, S(2) is bonded to one O(3), one O(6), one O(7), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra, corners with two equivalent Na(1)O5 square pyramids,  an edgeedge with one Na(2)O6 octahedra, and  an edgeedge with one Na(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 14-44°. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one S(1) atom. In the second O site, O(5) is bonded in a 3-coordinate geometry to one Na(3), one Fe(1), and one S(1) atom. In the third O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one S(2) atom. In the fourth O site, O(7) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Fe(1), and one S(2) atom. In the fifth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(3), and one S(2) atom. In the sixth O site, O(1) is bonded in a 3-coordinate geometry to one Na(3), one Fe(1), and one S(1) atom. In the seventh O site, O(2) is bonded to one Na(2), two equivalent Na(3), and one S(1) atom to form distorted edge-sharing ONa3S tetrahedra. In the eighth O site, O(3) is bonded in a 4-coordinate geometry to one Na(3), two equivalent Na(1), and one S(2) atom. is represented by the CIF card [CIF]
data_Na6Fe(SO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.387
_cell_length_b   9.385
_cell_length_c   9.935
_cell_angle_alpha   90.000
_cell_angle_beta   113.630
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   716.522
_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  0.911  0.849  0.553  1.0
  Na  Na1  1  0.089  0.151  0.447  1.0
  Na  Na2  1  0.589  0.349  0.447  1.0
  Na  Na3  1  0.411  0.651  0.553  1.0
  Na  Na4  1  0.532  0.985  0.689  1.0
  Na  Na5  1  0.468  0.015  0.311  1.0
  Na  Na6  1  0.968  0.485  0.311  1.0
  Na  Na7  1  0.032  0.515  0.689  1.0
  Na  Na8  1  0.816  0.363  0.890  1.0
  Na  Na9  1  0.184  0.637  0.110  1.0
  Na  Na10  1  0.684  0.863  0.110  1.0
  Na  Na11  1  0.316  0.137  0.890  1.0
  Fe  Fe12  1  0.000  0.000  0.000  1.0
  Fe  Fe13  1  0.500  0.500  0.000  1.0
  S  S14  1  0.775  0.694  0.859  1.0
  S  S15  1  0.225  0.306  0.141  1.0
  S  S16  1  0.725  0.194  0.141  1.0
  S  S17  1  0.275  0.806  0.859  1.0
  S  S18  1  0.654  0.647  0.338  1.0
  S  S19  1  0.346  0.353  0.662  1.0
  S  S20  1  0.846  0.147  0.662  1.0
  S  S21  1  0.154  0.853  0.338  1.0
  O  O22  1  0.844  0.814  0.970  1.0
  O  O23  1  0.156  0.186  0.030  1.0
  O  O24  1  0.656  0.314  0.030  1.0
  O  O25  1  0.344  0.686  0.970  1.0
  O  O26  1  0.923  0.604  0.864  1.0
  O  O27  1  0.077  0.396  0.136  1.0
  O  O28  1  0.577  0.104  0.136  1.0
  O  O29  1  0.423  0.896  0.864  1.0
  O  O30  1  0.000  0.915  0.354  1.0
  O  O31  1  1.000  0.085  0.646  1.0
  O  O32  1  0.500  0.415  0.646  1.0
  O  O33  1  0.500  0.585  0.354  1.0
  O  O34  1  0.679  0.755  0.711  1.0
  O  O35  1  0.321  0.245  0.289  1.0
  O  O36  1  0.821  0.255  0.289  1.0
  O  O37  1  0.179  0.745  0.711  1.0
  O  O38  1  0.659  0.606  0.905  1.0
  O  O39  1  0.341  0.394  0.095  1.0
  O  O40  1  0.841  0.106  0.095  1.0
  O  O41  1  0.159  0.894  0.905  1.0
  O  O42  1  0.818  0.603  0.463  1.0
  O  O43  1  0.182  0.397  0.537  1.0
  O  O44  1  0.682  0.103  0.537  1.0
  O  O45  1  0.318  0.897  0.463  1.0
  O  O46  1  0.331  0.406  0.800  1.0
  O  O47  1  0.669  0.594  0.200  1.0
  O  O48  1  0.169  0.906  0.200  1.0
  O  O49  1  0.831  0.094  0.800  1.0
  O  O50  1  0.859  0.306  0.670  1.0
  O  O51  1  0.141  0.694  0.330  1.0
  O  O52  1  0.641  0.806  0.330  1.0
  O  O53  1  0.359  0.194  0.670  1.0
[/CIF]
.
The crystal structure described by Na6Fe(SO4)4 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(4), one O(6), one O(8), and two equivalent O(3) atoms to form distorted NaO5 square pyramids that share corners with two equivalent Na(2)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(1)O5 square pyramid, and  an edgeedge with one S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 63-76°. In the second Na site, Na(2) is bonded to one O(2), one O(4), one O(7), one O(8), and two equivalent O(6) atoms to form NaO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Na(1)O5 square pyramids, corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra,  an edgeedge with one Na(2)O6 octahedra,  an edgeedge with one Na(1)O5 square pyramid, and  an edgeedge with one S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(5), one O(7), one O(8), and two equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with two equivalent S(2)O4 tetrahedra, and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form SO4 tetrahedra that share corners with two equivalent Na(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one Na(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 9-61°. In the second S site, S(2) is bonded to one O(3), one O(6), one O(7), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Na(2)O6 octahedra, corners with two equivalent Na(1)O5 square pyramids,  an edgeedge with one Na(2)O6 octahedra, and  an edgeedge with one Na(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 14-44°. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one S(1) atom. In the second O site, O(5) is bonded in a 3-coordinate geometry to one Na(3), one Fe(1), and one S(1) atom. In the third O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one S(2) atom. In the fourth O site, O(7) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Fe(1), and one S(2) atom. In the fifth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(3), and one S(2) atom. In the sixth O site, O(1) is bonded in a 3-coordinate geometry to one Na(3), one Fe(1), and one S(1) atom. In the seventh O site, O(2) is bonded to one Na(2), two equivalent Na(3), and one S(1) atom to form distorted edge-sharing ONa3S tetrahedra. In the eighth O site, O(3) is bonded in a 4-coordinate geometry to one Na(3), two equivalent Na(1), and one S(2) atom. is represented by the CIF card [CIF]
data_Na6Fe(SO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.387
_cell_length_b   9.385
_cell_length_c   9.935
_cell_angle_alpha   90.000
_cell_angle_beta   113.630
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   716.522
_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  0.911  0.849  0.553  1.0
  Na  Na1  1  0.089  0.151  0.447  1.0
  Na  Na2  1  0.589  0.349  0.447  1.0
  Na  Na3  1  0.411  0.651  0.553  1.0
  Na  Na4  1  0.532  0.985  0.689  1.0
  Na  Na5  1  0.468  0.015  0.311  1.0
  Na  Na6  1  0.968  0.485  0.311  1.0
  Na  Na7  1  0.032  0.515  0.689  1.0
  Na  Na8  1  0.816  0.363  0.890  1.0
  Na  Na9  1  0.184  0.637  0.110  1.0
  Na  Na10  1  0.684  0.863  0.110  1.0
  Na  Na11  1  0.316  0.137  0.890  1.0
  Fe  Fe12  1  0.000  0.000  0.000  1.0
  Fe  Fe13  1  0.500  0.500  0.000  1.0
  S  S14  1  0.775  0.694  0.859  1.0
  S  S15  1  0.225  0.306  0.141  1.0
  S  S16  1  0.725  0.194  0.141  1.0
  S  S17  1  0.275  0.806  0.859  1.0
  S  S18  1  0.654  0.647  0.338  1.0
  S  S19  1  0.346  0.353  0.662  1.0
  S  S20  1  0.846  0.147  0.662  1.0
  S  S21  1  0.154  0.853  0.338  1.0
  O  O22  1  0.844  0.814  0.970  1.0
  O  O23  1  0.156  0.186  0.030  1.0
  O  O24  1  0.656  0.314  0.030  1.0
  O  O25  1  0.344  0.686  0.970  1.0
  O  O26  1  0.923  0.604  0.864  1.0
  O  O27  1  0.077  0.396  0.136  1.0
  O  O28  1  0.577  0.104  0.136  1.0
  O  O29  1  0.423  0.896  0.864  1.0
  O  O30  1  0.000  0.915  0.354  1.0
  O  O31  1  1.000  0.085  0.646  1.0
  O  O32  1  0.500  0.415  0.646  1.0
  O  O33  1  0.500  0.585  0.354  1.0
  O  O34  1  0.679  0.755  0.711  1.0
  O  O35  1  0.321  0.245  0.289  1.0
  O  O36  1  0.821  0.255  0.289  1.0
  O  O37  1  0.179  0.745  0.711  1.0
  O  O38  1  0.659  0.606  0.905  1.0
  O  O39  1  0.341  0.394  0.095  1.0
  O  O40  1  0.841  0.106  0.095  1.0
  O  O41  1  0.159  0.894  0.905  1.0
  O  O42  1  0.818  0.603  0.463  1.0
  O  O43  1  0.182  0.397  0.537  1.0
  O  O44  1  0.682  0.103  0.537  1.0
  O  O45  1  0.318  0.897  0.463  1.0
  O  O46  1  0.331  0.406  0.800  1.0
  O  O47  1  0.669  0.594  0.200  1.0
  O  O48  1  0.169  0.906  0.200  1.0
  O  O49  1  0.831  0.094  0.800  1.0
  O  O50  1  0.859  0.306  0.670  1.0
  O  O51  1  0.141  0.694  0.330  1.0
  O  O52  1  0.641  0.806  0.330  1.0
  O  O53  1  0.359  0.194  0.670  1.0
[/CIF]
.