The material structure described by NaFeH4SO6F crystallizes in the triclinic P-1 space group. Na(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one F(1) atom to form distorted NaO5F pentagonal pyramids that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one Fe(2)O4F2 octahedra, corners with three equivalent S(1)O4 tetrahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 66-67°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Na(1)O5F pentagonal pyramids, corners with two equivalent S(1)O4 tetrahedra, and edges with two equivalent Na(1)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Na(1)O5F pentagonal pyramids, corners with two equivalent S(1)O4 tetrahedra, and edges with two equivalent Na(1)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(5) atom. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one Fe(2)O4F2 octahedra, and corners with three equivalent Na(1)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles range from 53-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Na(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Fe(2), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Na(1), one Fe(1), one H(1), and one H(4) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Na(1), one Fe(2), one H(2), and one H(3) atom. F(1) is bonded in a trigonal planar geometry to one Na(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_NaFeH4SO6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.845
_cell_length_b   7.304
_cell_length_c   7.476
_cell_angle_alpha   89.912
_cell_angle_beta   89.905
_cell_angle_gamma   112.640
_symmetry_Int_Tables_number   1
_cell_volume   294.598
_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  0.866  0.294  0.750  1.0
  Na  Na1  1  0.134  0.706  0.250  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  H  H4  1  0.807  0.878  0.092  1.0
  H  H5  1  0.192  0.122  0.591  1.0
  H  H6  1  0.193  0.122  0.908  1.0
  H  H7  1  0.808  0.878  0.409  1.0
  H  H8  1  0.935  0.808  0.569  1.0
  H  H9  1  0.066  0.192  0.068  1.0
  H  H10  1  0.065  0.192  0.431  1.0
  H  H11  1  0.934  0.808  0.932  1.0
  S  S12  1  0.347  0.809  0.751  1.0
  S  S13  1  0.653  0.191  0.249  1.0
  O  O14  1  0.158  0.908  0.750  1.0
  O  O15  1  0.842  0.092  0.250  1.0
  O  O16  1  0.599  0.960  0.750  1.0
  O  O17  1  0.401  0.040  0.249  1.0
  O  O18  1  0.296  0.680  0.589  1.0
  O  O19  1  0.705  0.320  0.086  1.0
  O  O20  1  0.704  0.320  0.411  1.0
  O  O21  1  0.295  0.680  0.914  1.0
  O  O22  1  0.839  0.764  0.045  1.0
  O  O23  1  0.159  0.236  0.544  1.0
  O  O24  1  0.161  0.236  0.955  1.0
  O  O25  1  0.840  0.764  0.456  1.0
  F  F26  1  0.616  0.469  0.750  1.0
  F  F27  1  0.384  0.531  0.250  1.0
[/CIF]
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The material structure described by NaFeH4SO6F crystallizes in the triclinic P-1 space group. Na(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one F(1) atom to form distorted NaO5F pentagonal pyramids that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one Fe(2)O4F2 octahedra, corners with three equivalent S(1)O4 tetrahedra,  an edgeedge with one Fe(1)O4F2 octahedra, and  an edgeedge with one Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 66-67°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent Na(1)O5F pentagonal pyramids, corners with two equivalent S(1)O4 tetrahedra, and edges with two equivalent Na(1)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Na(1)O5F pentagonal pyramids, corners with two equivalent S(1)O4 tetrahedra, and edges with two equivalent Na(1)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(5) atom. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one Fe(2)O4F2 octahedra, and corners with three equivalent Na(1)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles range from 53-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Na(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Fe(2), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Na(1), one Fe(1), one H(1), and one H(4) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Na(1), one Fe(2), one H(2), and one H(3) atom. F(1) is bonded in a trigonal planar geometry to one Na(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_NaFeH4SO6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.845
_cell_length_b   7.304
_cell_length_c   7.476
_cell_angle_alpha   89.912
_cell_angle_beta   89.905
_cell_angle_gamma   112.640
_symmetry_Int_Tables_number   1
_cell_volume   294.598
_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  0.866  0.294  0.750  1.0
  Na  Na1  1  0.134  0.706  0.250  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  H  H4  1  0.807  0.878  0.092  1.0
  H  H5  1  0.192  0.122  0.591  1.0
  H  H6  1  0.193  0.122  0.908  1.0
  H  H7  1  0.808  0.878  0.409  1.0
  H  H8  1  0.935  0.808  0.569  1.0
  H  H9  1  0.066  0.192  0.068  1.0
  H  H10  1  0.065  0.192  0.431  1.0
  H  H11  1  0.934  0.808  0.932  1.0
  S  S12  1  0.347  0.809  0.751  1.0
  S  S13  1  0.653  0.191  0.249  1.0
  O  O14  1  0.158  0.908  0.750  1.0
  O  O15  1  0.842  0.092  0.250  1.0
  O  O16  1  0.599  0.960  0.750  1.0
  O  O17  1  0.401  0.040  0.249  1.0
  O  O18  1  0.296  0.680  0.589  1.0
  O  O19  1  0.705  0.320  0.086  1.0
  O  O20  1  0.704  0.320  0.411  1.0
  O  O21  1  0.295  0.680  0.914  1.0
  O  O22  1  0.839  0.764  0.045  1.0
  O  O23  1  0.159  0.236  0.544  1.0
  O  O24  1  0.161  0.236  0.955  1.0
  O  O25  1  0.840  0.764  0.456  1.0
  F  F26  1  0.616  0.469  0.750  1.0
  F  F27  1  0.384  0.531  0.250  1.0
[/CIF]
.