The structure described by NaFe9B3Si6H3O31 crystallizes in the trigonal R3m space group. Na(1) is bonded in a 9-coordinate geometry to three equivalent O(4), three equivalent O(6), and three equivalent O(8) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Si(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. In the second Fe site, Fe(2) is bonded to one O(1), one O(7), two equivalent O(3), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. B(1) is bonded in a trigonal planar geometry to one O(8) and two equivalent O(2) atoms. Si(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-57°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Fe(2), two equivalent Fe(1), and one H(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1) and two equivalent Si(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one Si(1) atom. In the sixth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Fe(2), and one B(1) atom. In the seventh O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1) and two equivalent Si(1) atoms. In the eighth O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaFe9Si6B3H3O31
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.850
_cell_length_b   9.850
_cell_length_c   9.850
_cell_angle_alpha   113.509
_cell_angle_beta   113.509
_cell_angle_gamma   113.510
_symmetry_Int_Tables_number   1
_cell_volume   601.164
_cell_formula_units_Z   1
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  0.462  0.462  0.462  1.0
  Fe  Fe1  1  0.807  0.577  0.143  1.0
  Fe  Fe2  1  0.577  0.143  0.807  1.0
  Fe  Fe3  1  0.807  0.143  0.577  1.0
  Fe  Fe4  1  0.143  0.807  0.577  1.0
  Fe  Fe5  1  0.577  0.807  0.143  1.0
  Fe  Fe6  1  0.143  0.577  0.807  1.0
  Fe  Fe7  1  0.999  0.814  0.814  1.0
  Fe  Fe8  1  0.814  0.814  0.999  1.0
  Fe  Fe9  1  0.814  0.999  0.814  1.0
  Si  Si10  1  0.040  0.414  0.225  1.0
  Si  Si11  1  0.414  0.225  0.040  1.0
  Si  Si12  1  0.040  0.225  0.414  1.0
  Si  Si13  1  0.225  0.040  0.414  1.0
  Si  Si14  1  0.414  0.040  0.225  1.0
  Si  Si15  1  0.225  0.414  0.040  1.0
  B  B16  1  0.470  0.797  0.797  1.0
  B  B17  1  0.797  0.797  0.470  1.0
  B  B18  1  0.797  0.470  0.797  1.0
  H  H19  1  0.863  0.495  0.495  1.0
  H  H20  1  0.495  0.495  0.863  1.0
  H  H21  1  0.495  0.863  0.495  1.0
  O  O22  1  0.997  0.618  0.618  1.0
  O  O23  1  0.618  0.618  0.997  1.0
  O  O24  1  0.618  0.997  0.618  1.0
  O  O25  1  0.730  0.405  0.875  1.0
  O  O26  1  0.405  0.875  0.730  1.0
  O  O27  1  0.730  0.875  0.405  1.0
  O  O28  1  0.875  0.730  0.405  1.0
  O  O29  1  0.405  0.730  0.875  1.0
  O  O30  1  0.875  0.405  0.730  1.0
  O  O31  1  0.831  0.205  0.006  1.0
  O  O32  1  0.205  0.006  0.831  1.0
  O  O33  1  0.831  0.006  0.205  1.0
  O  O34  1  0.006  0.831  0.205  1.0
  O  O35  1  0.205  0.831  0.006  1.0
  O  O36  1  0.006  0.205  0.831  1.0
  O  O37  1  0.492  0.220  0.220  1.0
  O  O38  1  0.220  0.220  0.492  1.0
  O  O39  1  0.220  0.492  0.220  1.0
  O  O40  1  0.581  0.305  0.023  1.0
  O  O41  1  0.305  0.023  0.581  1.0
  O  O42  1  0.581  0.023  0.305  1.0
  O  O43  1  0.023  0.581  0.305  1.0
  O  O44  1  0.305  0.581  0.023  1.0
  O  O45  1  0.023  0.305  0.581  1.0
  O  O46  1  0.114  0.386  0.386  1.0
  O  O47  1  0.386  0.386  0.114  1.0
  O  O48  1  0.386  0.114  0.386  1.0
  O  O49  1  0.997  0.997  0.997  1.0
  O  O50  1  0.604  0.787  0.787  1.0
  O  O51  1  0.787  0.787  0.604  1.0
  O  O52  1  0.787  0.604  0.787  1.0
[/CIF]
.
The structure described by NaFe9B3Si6H3O31 crystallizes in the trigonal R3m space group. Na(1) is bonded in a 9-coordinate geometry to three equivalent O(4), three equivalent O(6), and three equivalent O(8) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Si(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. In the second Fe site, Fe(2) is bonded to one O(1), one O(7), two equivalent O(3), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. B(1) is bonded in a trigonal planar geometry to one O(8) and two equivalent O(2) atoms. Si(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-57°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Fe(2), two equivalent Fe(1), and one H(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1) and two equivalent Si(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one Si(1) atom. In the sixth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Fe(2), and one B(1) atom. In the seventh O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1) and two equivalent Si(1) atoms. In the eighth O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaFe9Si6B3H3O31
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.850
_cell_length_b   9.850
_cell_length_c   9.850
_cell_angle_alpha   113.509
_cell_angle_beta   113.509
_cell_angle_gamma   113.510
_symmetry_Int_Tables_number   1
_cell_volume   601.164
_cell_formula_units_Z   1
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  0.462  0.462  0.462  1.0
  Fe  Fe1  1  0.807  0.577  0.143  1.0
  Fe  Fe2  1  0.577  0.143  0.807  1.0
  Fe  Fe3  1  0.807  0.143  0.577  1.0
  Fe  Fe4  1  0.143  0.807  0.577  1.0
  Fe  Fe5  1  0.577  0.807  0.143  1.0
  Fe  Fe6  1  0.143  0.577  0.807  1.0
  Fe  Fe7  1  0.999  0.814  0.814  1.0
  Fe  Fe8  1  0.814  0.814  0.999  1.0
  Fe  Fe9  1  0.814  0.999  0.814  1.0
  Si  Si10  1  0.040  0.414  0.225  1.0
  Si  Si11  1  0.414  0.225  0.040  1.0
  Si  Si12  1  0.040  0.225  0.414  1.0
  Si  Si13  1  0.225  0.040  0.414  1.0
  Si  Si14  1  0.414  0.040  0.225  1.0
  Si  Si15  1  0.225  0.414  0.040  1.0
  B  B16  1  0.470  0.797  0.797  1.0
  B  B17  1  0.797  0.797  0.470  1.0
  B  B18  1  0.797  0.470  0.797  1.0
  H  H19  1  0.863  0.495  0.495  1.0
  H  H20  1  0.495  0.495  0.863  1.0
  H  H21  1  0.495  0.863  0.495  1.0
  O  O22  1  0.997  0.618  0.618  1.0
  O  O23  1  0.618  0.618  0.997  1.0
  O  O24  1  0.618  0.997  0.618  1.0
  O  O25  1  0.730  0.405  0.875  1.0
  O  O26  1  0.405  0.875  0.730  1.0
  O  O27  1  0.730  0.875  0.405  1.0
  O  O28  1  0.875  0.730  0.405  1.0
  O  O29  1  0.405  0.730  0.875  1.0
  O  O30  1  0.875  0.405  0.730  1.0
  O  O31  1  0.831  0.205  0.006  1.0
  O  O32  1  0.205  0.006  0.831  1.0
  O  O33  1  0.831  0.006  0.205  1.0
  O  O34  1  0.006  0.831  0.205  1.0
  O  O35  1  0.205  0.831  0.006  1.0
  O  O36  1  0.006  0.205  0.831  1.0
  O  O37  1  0.492  0.220  0.220  1.0
  O  O38  1  0.220  0.220  0.492  1.0
  O  O39  1  0.220  0.492  0.220  1.0
  O  O40  1  0.581  0.305  0.023  1.0
  O  O41  1  0.305  0.023  0.581  1.0
  O  O42  1  0.581  0.023  0.305  1.0
  O  O43  1  0.023  0.581  0.305  1.0
  O  O44  1  0.305  0.581  0.023  1.0
  O  O45  1  0.023  0.305  0.581  1.0
  O  O46  1  0.114  0.386  0.386  1.0
  O  O47  1  0.386  0.386  0.114  1.0
  O  O48  1  0.386  0.114  0.386  1.0
  O  O49  1  0.997  0.997  0.997  1.0
  O  O50  1  0.604  0.787  0.787  1.0
  O  O51  1  0.787  0.787  0.604  1.0
  O  O52  1  0.787  0.604  0.787  1.0
[/CIF]
.