The compound described by Fe3B7O13Br crystallizes in the trigonal R3c space group. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one Br(1) atom to form distorted FeBrO4 trigonal bipyramids that share corners with three equivalent B(2)O4 tetrahedra, corners with four equivalent B(3)O4 tetrahedra, and corners with two equivalent Fe(1)BrO4 trigonal bipyramids. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the second B site, B(2) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form BO4 tetrahedra that share corners with two equivalent B(2)O4 tetrahedra, corners with three equivalent B(3)O4 tetrahedra, and corners with three equivalent Fe(1)BrO4 trigonal bipyramids. In the third B site, B(3) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share corners with three equivalent B(2)O4 tetrahedra and corners with four equivalent Fe(1)BrO4 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(1), and one B(3) atom. In the second O site, O(5) is bonded in a trigonal non-coplanar geometry to three equivalent B(2) atoms. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(2), and one B(3) atom. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(2), and one B(3) atom. In the fifth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one B(2), and one B(3) atom. Br(1) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3B7BrO13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.743
_cell_length_b   8.743
_cell_length_c   8.743
_cell_angle_alpha   59.823
_cell_angle_beta   59.823
_cell_angle_gamma   59.823
_symmetry_Int_Tables_number   1
_cell_volume   470.633
_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  0.010  0.011  0.461  1.0
  Fe  Fe1  1  0.011  0.461  0.010  1.0
  Fe  Fe2  1  0.461  0.010  0.011  1.0
  Fe  Fe3  1  0.510  0.961  0.511  1.0
  Fe  Fe4  1  0.961  0.511  0.510  1.0
  Fe  Fe5  1  0.511  0.510  0.961  1.0
  B  B6  1  0.888  0.888  0.888  1.0
  B  B7  1  0.388  0.388  0.388  1.0
  B  B8  1  0.720  0.415  0.416  1.0
  B  B9  1  0.415  0.416  0.720  1.0
  B  B10  1  0.416  0.720  0.415  1.0
  B  B11  1  0.220  0.916  0.915  1.0
  B  B12  1  0.916  0.915  0.220  1.0
  B  B13  1  0.915  0.220  0.916  1.0
  B  B14  1  0.735  0.239  0.243  1.0
  B  B15  1  0.239  0.243  0.735  1.0
  B  B16  1  0.243  0.735  0.239  1.0
  B  B17  1  0.235  0.743  0.739  1.0
  B  B18  1  0.743  0.739  0.235  1.0
  B  B19  1  0.739  0.235  0.743  1.0
  Br  Br20  1  0.230  0.230  0.230  1.0
  Br  Br21  1  0.730  0.730  0.730  1.0
  O  O22  1  0.044  0.881  0.727  1.0
  O  O23  1  0.881  0.727  0.044  1.0
  O  O24  1  0.727  0.044  0.881  1.0
  O  O25  1  0.544  0.227  0.381  1.0
  O  O26  1  0.227  0.381  0.544  1.0
  O  O27  1  0.381  0.544  0.227  1.0
  O  O28  1  0.243  0.773  0.384  1.0
  O  O29  1  0.773  0.384  0.243  1.0
  O  O30  1  0.384  0.243  0.773  1.0
  O  O31  1  0.743  0.884  0.273  1.0
  O  O32  1  0.884  0.273  0.743  1.0
  O  O33  1  0.273  0.743  0.884  1.0
  O  O34  1  0.785  0.238  0.555  1.0
  O  O35  1  0.238  0.555  0.785  1.0
  O  O36  1  0.555  0.785  0.238  1.0
  O  O37  1  0.285  0.055  0.738  1.0
  O  O38  1  0.055  0.738  0.285  1.0
  O  O39  1  0.738  0.285  0.055  1.0
  O  O40  1  0.875  0.052  0.298  1.0
  O  O41  1  0.052  0.298  0.875  1.0
  O  O42  1  0.298  0.875  0.052  1.0
  O  O43  1  0.375  0.798  0.552  1.0
  O  O44  1  0.798  0.552  0.375  1.0
  O  O45  1  0.552  0.375  0.798  1.0
  O  O46  1  0.500  0.500  0.500  1.0
  O  O47  1  0.000  0.000  0.000  1.0
[/CIF]
.
The compound described by Fe3B7O13Br crystallizes in the trigonal R3c space group. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one Br(1) atom to form distorted FeBrO4 trigonal bipyramids that share corners with three equivalent B(2)O4 tetrahedra, corners with four equivalent B(3)O4 tetrahedra, and corners with two equivalent Fe(1)BrO4 trigonal bipyramids. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the second B site, B(2) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form BO4 tetrahedra that share corners with two equivalent B(2)O4 tetrahedra, corners with three equivalent B(3)O4 tetrahedra, and corners with three equivalent Fe(1)BrO4 trigonal bipyramids. In the third B site, B(3) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share corners with three equivalent B(2)O4 tetrahedra and corners with four equivalent Fe(1)BrO4 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(1), and one B(3) atom. In the second O site, O(5) is bonded in a trigonal non-coplanar geometry to three equivalent B(2) atoms. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(2), and one B(3) atom. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(2), and one B(3) atom. In the fifth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one B(2), and one B(3) atom. Br(1) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3B7BrO13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.743
_cell_length_b   8.743
_cell_length_c   8.743
_cell_angle_alpha   59.823
_cell_angle_beta   59.823
_cell_angle_gamma   59.823
_symmetry_Int_Tables_number   1
_cell_volume   470.633
_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  0.010  0.011  0.461  1.0
  Fe  Fe1  1  0.011  0.461  0.010  1.0
  Fe  Fe2  1  0.461  0.010  0.011  1.0
  Fe  Fe3  1  0.510  0.961  0.511  1.0
  Fe  Fe4  1  0.961  0.511  0.510  1.0
  Fe  Fe5  1  0.511  0.510  0.961  1.0
  B  B6  1  0.888  0.888  0.888  1.0
  B  B7  1  0.388  0.388  0.388  1.0
  B  B8  1  0.720  0.415  0.416  1.0
  B  B9  1  0.415  0.416  0.720  1.0
  B  B10  1  0.416  0.720  0.415  1.0
  B  B11  1  0.220  0.916  0.915  1.0
  B  B12  1  0.916  0.915  0.220  1.0
  B  B13  1  0.915  0.220  0.916  1.0
  B  B14  1  0.735  0.239  0.243  1.0
  B  B15  1  0.239  0.243  0.735  1.0
  B  B16  1  0.243  0.735  0.239  1.0
  B  B17  1  0.235  0.743  0.739  1.0
  B  B18  1  0.743  0.739  0.235  1.0
  B  B19  1  0.739  0.235  0.743  1.0
  Br  Br20  1  0.230  0.230  0.230  1.0
  Br  Br21  1  0.730  0.730  0.730  1.0
  O  O22  1  0.044  0.881  0.727  1.0
  O  O23  1  0.881  0.727  0.044  1.0
  O  O24  1  0.727  0.044  0.881  1.0
  O  O25  1  0.544  0.227  0.381  1.0
  O  O26  1  0.227  0.381  0.544  1.0
  O  O27  1  0.381  0.544  0.227  1.0
  O  O28  1  0.243  0.773  0.384  1.0
  O  O29  1  0.773  0.384  0.243  1.0
  O  O30  1  0.384  0.243  0.773  1.0
  O  O31  1  0.743  0.884  0.273  1.0
  O  O32  1  0.884  0.273  0.743  1.0
  O  O33  1  0.273  0.743  0.884  1.0
  O  O34  1  0.785  0.238  0.555  1.0
  O  O35  1  0.238  0.555  0.785  1.0
  O  O36  1  0.555  0.785  0.238  1.0
  O  O37  1  0.285  0.055  0.738  1.0
  O  O38  1  0.055  0.738  0.285  1.0
  O  O39  1  0.738  0.285  0.055  1.0
  O  O40  1  0.875  0.052  0.298  1.0
  O  O41  1  0.052  0.298  0.875  1.0
  O  O42  1  0.298  0.875  0.052  1.0
  O  O43  1  0.375  0.798  0.552  1.0
  O  O44  1  0.798  0.552  0.375  1.0
  O  O45  1  0.552  0.375  0.798  1.0
  O  O46  1  0.500  0.500  0.500  1.0
  O  O47  1  0.000  0.000  0.000  1.0
[/CIF]
.