The material described by NaMgH4SO6F crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded to one O(4), two equivalent O(1), two equivalent O(2), and one F(1) atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent S(1)O4 tetrahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 65°. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mg(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 45°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. S(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form SO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra and corners with three equivalent Na(1)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Mg(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Na(1), one Mg(1), one H(1), and one H(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Na(1) and one S(1) atom. F(1) is bonded in a distorted trigonal planar geometry to one Na(1) and two equivalent Mg(1) atoms. is represented by the CIF card [CIF]
data_NaMgH4SO6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.265
_cell_length_b   5.753
_cell_length_c   7.272
_cell_angle_alpha   67.554
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.900
_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  0.250  0.635  0.801  1.0
  Na  Na1  1  0.750  0.365  0.199  1.0
  Mg  Mg2  1  0.000  0.000  0.000  1.0
  Mg  Mg3  1  0.500  0.000  0.000  1.0
  H  H4  1  0.568  0.429  0.699  1.0
  H  H5  1  0.932  0.429  0.699  1.0
  H  H6  1  0.095  0.295  0.633  1.0
  H  H7  1  0.405  0.295  0.633  1.0
  H  H8  1  0.595  0.705  0.367  1.0
  H  H9  1  0.905  0.705  0.367  1.0
  H  H10  1  0.068  0.571  0.301  1.0
  H  H11  1  0.432  0.571  0.301  1.0
  S  S12  1  0.750  0.855  0.691  1.0
  S  S13  1  0.250  0.145  0.309  1.0
  O  O14  1  0.583  0.803  0.821  1.0
  O  O15  1  0.917  0.803  0.821  1.0
  O  O16  1  0.045  0.328  0.747  1.0
  O  O17  1  0.455  0.328  0.747  1.0
  O  O18  1  0.750  0.664  0.592  1.0
  O  O19  1  0.250  0.889  0.459  1.0
  O  O20  1  0.750  0.111  0.541  1.0
  O  O21  1  0.250  0.336  0.408  1.0
  O  O22  1  0.955  0.672  0.253  1.0
  O  O23  1  0.545  0.672  0.253  1.0
  O  O24  1  0.083  0.197  0.179  1.0
  O  O25  1  0.417  0.197  0.179  1.0
  F  F26  1  0.250  0.882  0.979  1.0
  F  F27  1  0.750  0.118  0.021  1.0
[/CIF]
.
The material described by NaMgH4SO6F crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded to one O(4), two equivalent O(1), two equivalent O(2), and one F(1) atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent S(1)O4 tetrahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 65°. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mg(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 45°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. S(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form SO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra and corners with three equivalent Na(1)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Mg(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Na(1), one Mg(1), one H(1), and one H(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Na(1) and one S(1) atom. F(1) is bonded in a distorted trigonal planar geometry to one Na(1) and two equivalent Mg(1) atoms. is represented by the CIF card [CIF]
data_NaMgH4SO6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.265
_cell_length_b   5.753
_cell_length_c   7.272
_cell_angle_alpha   67.554
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.900
_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  0.250  0.635  0.801  1.0
  Na  Na1  1  0.750  0.365  0.199  1.0
  Mg  Mg2  1  0.000  0.000  0.000  1.0
  Mg  Mg3  1  0.500  0.000  0.000  1.0
  H  H4  1  0.568  0.429  0.699  1.0
  H  H5  1  0.932  0.429  0.699  1.0
  H  H6  1  0.095  0.295  0.633  1.0
  H  H7  1  0.405  0.295  0.633  1.0
  H  H8  1  0.595  0.705  0.367  1.0
  H  H9  1  0.905  0.705  0.367  1.0
  H  H10  1  0.068  0.571  0.301  1.0
  H  H11  1  0.432  0.571  0.301  1.0
  S  S12  1  0.750  0.855  0.691  1.0
  S  S13  1  0.250  0.145  0.309  1.0
  O  O14  1  0.583  0.803  0.821  1.0
  O  O15  1  0.917  0.803  0.821  1.0
  O  O16  1  0.045  0.328  0.747  1.0
  O  O17  1  0.455  0.328  0.747  1.0
  O  O18  1  0.750  0.664  0.592  1.0
  O  O19  1  0.250  0.889  0.459  1.0
  O  O20  1  0.750  0.111  0.541  1.0
  O  O21  1  0.250  0.336  0.408  1.0
  O  O22  1  0.955  0.672  0.253  1.0
  O  O23  1  0.545  0.672  0.253  1.0
  O  O24  1  0.083  0.197  0.179  1.0
  O  O25  1  0.417  0.197  0.179  1.0
  F  F26  1  0.250  0.882  0.979  1.0
  F  F27  1  0.750  0.118  0.021  1.0
[/CIF]
.