The crystal 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(1), one O(2), one O(3), one O(4), and two equivalent I(1) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form a mixture of edge and 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(4) atom to form a mixture of edge and corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one B(2), and one B(3) 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 3-coordinate geometry to one Fe(1), one B(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to three equivalent B(1) atoms. I(1) is bonded to six equivalent Fe(1) atoms to form corner-sharing IFe6 octahedra. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF card [CIF]
data_Fe3B7IO13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.714
_cell_length_b   8.714
_cell_length_c   8.714
_cell_angle_alpha   61.921
_cell_angle_beta   61.921
_cell_angle_gamma   61.921
_symmetry_Int_Tables_number   1
_cell_volume   487.953
_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  0.533  0.008  0.519  1.0
  Fe  Fe1  1  0.508  0.033  0.019  1.0
  Fe  Fe2  1  0.033  0.019  0.508  1.0
  Fe  Fe3  1  0.019  0.508  0.033  1.0
  Fe  Fe4  1  0.519  0.533  0.008  1.0
  Fe  Fe5  1  0.008  0.519  0.533  1.0
  B  B6  1  0.674  0.344  0.447  1.0
  B  B7  1  0.736  0.750  0.282  1.0
  B  B8  1  0.236  0.782  0.250  1.0
  B  B9  1  0.447  0.674  0.344  1.0
  B  B10  1  0.947  0.844  0.174  1.0
  B  B11  1  0.344  0.447  0.674  1.0
  B  B12  1  0.250  0.236  0.782  1.0
  B  B13  1  0.174  0.947  0.844  1.0
  B  B14  1  0.107  0.107  0.107  1.0
  B  B15  1  0.607  0.607  0.607  1.0
  B  B16  1  0.282  0.736  0.750  1.0
  B  B17  1  0.750  0.282  0.736  1.0
  B  B18  1  0.782  0.250  0.236  1.0
  B  B19  1  0.844  0.174  0.947  1.0
  I  I20  1  0.270  0.270  0.270  1.0
  I  I21  1  0.770  0.770  0.770  1.0
  O  O22  1  0.915  0.714  0.135  1.0
  O  O23  1  0.960  0.103  0.266  1.0
  O  O24  1  0.714  0.135  0.915  1.0
  O  O25  1  0.266  0.960  0.103  1.0
  O  O26  1  0.279  0.075  0.749  1.0
  O  O27  1  0.603  0.460  0.766  1.0
  O  O28  1  0.282  0.749  0.914  1.0
  O  O29  1  0.135  0.915  0.714  1.0
  O  O30  1  0.575  0.779  0.249  1.0
  O  O31  1  0.414  0.249  0.782  1.0
  O  O32  1  0.000  0.000  0.000  1.0
  O  O33  1  0.749  0.914  0.282  1.0
  O  O34  1  0.103  0.266  0.960  1.0
  O  O35  1  0.749  0.279  0.075  1.0
  O  O36  1  0.782  0.414  0.249  1.0
  O  O37  1  0.249  0.782  0.414  1.0
  O  O38  1  0.214  0.415  0.635  1.0
  O  O39  1  0.779  0.249  0.575  1.0
  O  O40  1  0.914  0.282  0.749  1.0
  O  O41  1  0.415  0.635  0.214  1.0
  O  O42  1  0.766  0.603  0.460  1.0
  O  O43  1  0.500  0.500  0.500  1.0
  O  O44  1  0.635  0.214  0.415  1.0
  O  O45  1  0.249  0.575  0.779  1.0
  O  O46  1  0.075  0.749  0.279  1.0
  O  O47  1  0.460  0.766  0.603  1.0
[/CIF]
.
The crystal 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(1), one O(2), one O(3), one O(4), and two equivalent I(1) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form a mixture of edge and 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(4) atom to form a mixture of edge and corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one B(2), and one B(3) 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 3-coordinate geometry to one Fe(1), one B(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to three equivalent B(1) atoms. I(1) is bonded to six equivalent Fe(1) atoms to form corner-sharing IFe6 octahedra. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF card [CIF]
data_Fe3B7IO13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.714
_cell_length_b   8.714
_cell_length_c   8.714
_cell_angle_alpha   61.921
_cell_angle_beta   61.921
_cell_angle_gamma   61.921
_symmetry_Int_Tables_number   1
_cell_volume   487.953
_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  0.533  0.008  0.519  1.0
  Fe  Fe1  1  0.508  0.033  0.019  1.0
  Fe  Fe2  1  0.033  0.019  0.508  1.0
  Fe  Fe3  1  0.019  0.508  0.033  1.0
  Fe  Fe4  1  0.519  0.533  0.008  1.0
  Fe  Fe5  1  0.008  0.519  0.533  1.0
  B  B6  1  0.674  0.344  0.447  1.0
  B  B7  1  0.736  0.750  0.282  1.0
  B  B8  1  0.236  0.782  0.250  1.0
  B  B9  1  0.447  0.674  0.344  1.0
  B  B10  1  0.947  0.844  0.174  1.0
  B  B11  1  0.344  0.447  0.674  1.0
  B  B12  1  0.250  0.236  0.782  1.0
  B  B13  1  0.174  0.947  0.844  1.0
  B  B14  1  0.107  0.107  0.107  1.0
  B  B15  1  0.607  0.607  0.607  1.0
  B  B16  1  0.282  0.736  0.750  1.0
  B  B17  1  0.750  0.282  0.736  1.0
  B  B18  1  0.782  0.250  0.236  1.0
  B  B19  1  0.844  0.174  0.947  1.0
  I  I20  1  0.270  0.270  0.270  1.0
  I  I21  1  0.770  0.770  0.770  1.0
  O  O22  1  0.915  0.714  0.135  1.0
  O  O23  1  0.960  0.103  0.266  1.0
  O  O24  1  0.714  0.135  0.915  1.0
  O  O25  1  0.266  0.960  0.103  1.0
  O  O26  1  0.279  0.075  0.749  1.0
  O  O27  1  0.603  0.460  0.766  1.0
  O  O28  1  0.282  0.749  0.914  1.0
  O  O29  1  0.135  0.915  0.714  1.0
  O  O30  1  0.575  0.779  0.249  1.0
  O  O31  1  0.414  0.249  0.782  1.0
  O  O32  1  0.000  0.000  0.000  1.0
  O  O33  1  0.749  0.914  0.282  1.0
  O  O34  1  0.103  0.266  0.960  1.0
  O  O35  1  0.749  0.279  0.075  1.0
  O  O36  1  0.782  0.414  0.249  1.0
  O  O37  1  0.249  0.782  0.414  1.0
  O  O38  1  0.214  0.415  0.635  1.0
  O  O39  1  0.779  0.249  0.575  1.0
  O  O40  1  0.914  0.282  0.749  1.0
  O  O41  1  0.415  0.635  0.214  1.0
  O  O42  1  0.766  0.603  0.460  1.0
  O  O43  1  0.500  0.500  0.500  1.0
  O  O44  1  0.635  0.214  0.415  1.0
  O  O45  1  0.249  0.575  0.779  1.0
  O  O46  1  0.075  0.749  0.279  1.0
  O  O47  1  0.460  0.766  0.603  1.0
[/CIF]
.