The structure described by Fe3B7O13I crystallizes in the trigonal R3c space group. Fe(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent I(1) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded in a trigonal planar geometry to three equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to three equivalent B(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one B(1), and one B(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one B(1), and one B(2) atom. I(1) is bonded to six equivalent Fe(1) atoms to form distorted corner-sharing IFe6 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_Fe3B7IO13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.645
_cell_length_b   8.645
_cell_length_c   8.645
_cell_angle_alpha   60.154
_cell_angle_beta   60.154
_cell_angle_gamma   60.154
_symmetry_Int_Tables_number   1
_cell_volume   458.389
_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
  Fe  Fe0  1  0.033  0.498  0.498  1.0
  Fe  Fe1  1  0.498  0.498  0.033  1.0
  Fe  Fe2  1  0.498  0.033  0.498  1.0
  Fe  Fe3  1  0.998  0.533  0.998  1.0
  Fe  Fe4  1  0.533  0.998  0.998  1.0
  Fe  Fe5  1  0.998  0.998  0.533  1.0
  B  B6  1  0.259  0.766  0.260  1.0
  B  B7  1  0.766  0.260  0.259  1.0
  B  B8  1  0.260  0.259  0.766  1.0
  B  B9  1  0.266  0.759  0.760  1.0
  B  B10  1  0.759  0.760  0.266  1.0
  B  B11  1  0.760  0.266  0.759  1.0
  B  B12  1  0.281  0.584  0.586  1.0
  B  B13  1  0.584  0.586  0.281  1.0
  B  B14  1  0.586  0.281  0.584  1.0
  B  B15  1  0.084  0.781  0.086  1.0
  B  B16  1  0.781  0.086  0.084  1.0
  B  B17  1  0.086  0.084  0.781  1.0
  B  B18  1  0.113  0.113  0.113  1.0
  B  B19  1  0.613  0.613  0.613  1.0
  I  I20  1  0.268  0.268  0.268  1.0
  I  I21  1  0.768  0.768  0.768  1.0
  O  O22  1  0.500  0.500  0.500  1.0
  O  O23  1  1.000  1.000  1.000  1.0
  O  O24  1  0.444  0.763  0.218  1.0
  O  O25  1  0.763  0.218  0.444  1.0
  O  O26  1  0.218  0.444  0.763  1.0
  O  O27  1  0.263  0.944  0.718  1.0
  O  O28  1  0.944  0.718  0.263  1.0
  O  O29  1  0.718  0.263  0.944  1.0
  O  O30  1  0.257  0.731  0.114  1.0
  O  O31  1  0.731  0.114  0.257  1.0
  O  O32  1  0.114  0.257  0.731  1.0
  O  O33  1  0.231  0.757  0.614  1.0
  O  O34  1  0.757  0.614  0.231  1.0
  O  O35  1  0.614  0.231  0.757  1.0
  O  O36  1  0.957  0.275  0.118  1.0
  O  O37  1  0.275  0.118  0.957  1.0
  O  O38  1  0.118  0.957  0.275  1.0
  O  O39  1  0.775  0.457  0.618  1.0
  O  O40  1  0.457  0.618  0.775  1.0
  O  O41  1  0.618  0.775  0.457  1.0
  O  O42  1  0.203  0.624  0.447  1.0
  O  O43  1  0.624  0.447  0.203  1.0
  O  O44  1  0.447  0.203  0.624  1.0
  O  O45  1  0.124  0.703  0.947  1.0
  O  O46  1  0.703  0.947  0.124  1.0
  O  O47  1  0.947  0.124  0.703  1.0
[/CIF]
.
The structure described by Fe3B7O13I crystallizes in the trigonal R3c space group. Fe(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent I(1) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded in a trigonal planar geometry to three equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to three equivalent B(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one B(1), and one B(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one B(1), and one B(2) atom. I(1) is bonded to six equivalent Fe(1) atoms to form distorted corner-sharing IFe6 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_Fe3B7IO13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.645
_cell_length_b   8.645
_cell_length_c   8.645
_cell_angle_alpha   60.154
_cell_angle_beta   60.154
_cell_angle_gamma   60.154
_symmetry_Int_Tables_number   1
_cell_volume   458.389
_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
  Fe  Fe0  1  0.033  0.498  0.498  1.0
  Fe  Fe1  1  0.498  0.498  0.033  1.0
  Fe  Fe2  1  0.498  0.033  0.498  1.0
  Fe  Fe3  1  0.998  0.533  0.998  1.0
  Fe  Fe4  1  0.533  0.998  0.998  1.0
  Fe  Fe5  1  0.998  0.998  0.533  1.0
  B  B6  1  0.259  0.766  0.260  1.0
  B  B7  1  0.766  0.260  0.259  1.0
  B  B8  1  0.260  0.259  0.766  1.0
  B  B9  1  0.266  0.759  0.760  1.0
  B  B10  1  0.759  0.760  0.266  1.0
  B  B11  1  0.760  0.266  0.759  1.0
  B  B12  1  0.281  0.584  0.586  1.0
  B  B13  1  0.584  0.586  0.281  1.0
  B  B14  1  0.586  0.281  0.584  1.0
  B  B15  1  0.084  0.781  0.086  1.0
  B  B16  1  0.781  0.086  0.084  1.0
  B  B17  1  0.086  0.084  0.781  1.0
  B  B18  1  0.113  0.113  0.113  1.0
  B  B19  1  0.613  0.613  0.613  1.0
  I  I20  1  0.268  0.268  0.268  1.0
  I  I21  1  0.768  0.768  0.768  1.0
  O  O22  1  0.500  0.500  0.500  1.0
  O  O23  1  1.000  1.000  1.000  1.0
  O  O24  1  0.444  0.763  0.218  1.0
  O  O25  1  0.763  0.218  0.444  1.0
  O  O26  1  0.218  0.444  0.763  1.0
  O  O27  1  0.263  0.944  0.718  1.0
  O  O28  1  0.944  0.718  0.263  1.0
  O  O29  1  0.718  0.263  0.944  1.0
  O  O30  1  0.257  0.731  0.114  1.0
  O  O31  1  0.731  0.114  0.257  1.0
  O  O32  1  0.114  0.257  0.731  1.0
  O  O33  1  0.231  0.757  0.614  1.0
  O  O34  1  0.757  0.614  0.231  1.0
  O  O35  1  0.614  0.231  0.757  1.0
  O  O36  1  0.957  0.275  0.118  1.0
  O  O37  1  0.275  0.118  0.957  1.0
  O  O38  1  0.118  0.957  0.275  1.0
  O  O39  1  0.775  0.457  0.618  1.0
  O  O40  1  0.457  0.618  0.775  1.0
  O  O41  1  0.618  0.775  0.457  1.0
  O  O42  1  0.203  0.624  0.447  1.0
  O  O43  1  0.624  0.447  0.203  1.0
  O  O44  1  0.447  0.203  0.624  1.0
  O  O45  1  0.124  0.703  0.947  1.0
  O  O46  1  0.703  0.947  0.124  1.0
  O  O47  1  0.947  0.124  0.703  1.0
[/CIF]
.