The material described by Fe3BO6 crystallizes in the orthorhombic Pnma space group. 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(4) atoms to form distorted FeO6 octahedra that share corners with eight equivalent Fe(2)O6 octahedra, corners with two equivalent B(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-64°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent B(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-64°. B(1) is bonded to one O(1), one O(3), and two equivalent O(4) atoms to form BO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Fe(2), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Fe(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Fe(2), and one B(1) atom. is represented by the CIF card [CIF]
data_Fe3BO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.469
_cell_length_b   8.596
_cell_length_c   10.093
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   387.739
_cell_formula_units_Z   4
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  0.483  0.750  0.911  1.0
  Fe  Fe1  1  0.983  0.250  0.589  1.0
  Fe  Fe2  1  0.517  0.250  0.089  1.0
  Fe  Fe3  1  0.017  0.750  0.411  1.0
  Fe  Fe4  1  0.523  0.434  0.371  1.0
  Fe  Fe5  1  0.023  0.566  0.129  1.0
  Fe  Fe6  1  0.477  0.934  0.629  1.0
  Fe  Fe7  1  0.977  0.066  0.871  1.0
  Fe  Fe8  1  0.477  0.566  0.629  1.0
  Fe  Fe9  1  0.977  0.434  0.871  1.0
  Fe  Fe10  1  0.523  0.066  0.371  1.0
  Fe  Fe11  1  0.023  0.934  0.129  1.0
  B  B12  1  0.090  0.250  0.283  1.0
  B  B13  1  0.910  0.750  0.717  1.0
  B  B14  1  0.410  0.250  0.783  1.0
  B  B15  1  0.590  0.750  0.217  1.0
  O  O16  1  0.775  0.750  0.582  1.0
  O  O17  1  0.275  0.250  0.918  1.0
  O  O18  1  0.225  0.250  0.418  1.0
  O  O19  1  0.725  0.750  0.082  1.0
  O  O20  1  0.765  0.419  0.036  1.0
  O  O21  1  0.265  0.581  0.464  1.0
  O  O22  1  0.235  0.919  0.964  1.0
  O  O23  1  0.735  0.081  0.536  1.0
  O  O24  1  0.267  0.750  0.218  1.0
  O  O25  1  0.233  0.750  0.718  1.0
  O  O26  1  0.767  0.250  0.282  1.0
  O  O27  1  0.733  0.250  0.782  1.0
  O  O28  1  0.734  0.887  0.285  1.0
  O  O29  1  0.234  0.113  0.215  1.0
  O  O30  1  0.266  0.387  0.715  1.0
  O  O31  1  0.766  0.613  0.785  1.0
  O  O32  1  0.266  0.113  0.715  1.0
  O  O33  1  0.766  0.887  0.785  1.0
  O  O34  1  0.734  0.613  0.285  1.0
  O  O35  1  0.234  0.387  0.215  1.0
  O  O36  1  0.265  0.919  0.464  1.0
  O  O37  1  0.765  0.081  0.036  1.0
  O  O38  1  0.735  0.419  0.536  1.0
  O  O39  1  0.235  0.581  0.964  1.0
[/CIF]
.
The material described by Fe3BO6 crystallizes in the orthorhombic Pnma space group. 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(4) atoms to form distorted FeO6 octahedra that share corners with eight equivalent Fe(2)O6 octahedra, corners with two equivalent B(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-64°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent B(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-64°. B(1) is bonded to one O(1), one O(3), and two equivalent O(4) atoms to form BO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Fe(2), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Fe(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Fe(2), and one B(1) atom. is represented by the CIF card [CIF]
data_Fe3BO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.469
_cell_length_b   8.596
_cell_length_c   10.093
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   387.739
_cell_formula_units_Z   4
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  0.483  0.750  0.911  1.0
  Fe  Fe1  1  0.983  0.250  0.589  1.0
  Fe  Fe2  1  0.517  0.250  0.089  1.0
  Fe  Fe3  1  0.017  0.750  0.411  1.0
  Fe  Fe4  1  0.523  0.434  0.371  1.0
  Fe  Fe5  1  0.023  0.566  0.129  1.0
  Fe  Fe6  1  0.477  0.934  0.629  1.0
  Fe  Fe7  1  0.977  0.066  0.871  1.0
  Fe  Fe8  1  0.477  0.566  0.629  1.0
  Fe  Fe9  1  0.977  0.434  0.871  1.0
  Fe  Fe10  1  0.523  0.066  0.371  1.0
  Fe  Fe11  1  0.023  0.934  0.129  1.0
  B  B12  1  0.090  0.250  0.283  1.0
  B  B13  1  0.910  0.750  0.717  1.0
  B  B14  1  0.410  0.250  0.783  1.0
  B  B15  1  0.590  0.750  0.217  1.0
  O  O16  1  0.775  0.750  0.582  1.0
  O  O17  1  0.275  0.250  0.918  1.0
  O  O18  1  0.225  0.250  0.418  1.0
  O  O19  1  0.725  0.750  0.082  1.0
  O  O20  1  0.765  0.419  0.036  1.0
  O  O21  1  0.265  0.581  0.464  1.0
  O  O22  1  0.235  0.919  0.964  1.0
  O  O23  1  0.735  0.081  0.536  1.0
  O  O24  1  0.267  0.750  0.218  1.0
  O  O25  1  0.233  0.750  0.718  1.0
  O  O26  1  0.767  0.250  0.282  1.0
  O  O27  1  0.733  0.250  0.782  1.0
  O  O28  1  0.734  0.887  0.285  1.0
  O  O29  1  0.234  0.113  0.215  1.0
  O  O30  1  0.266  0.387  0.715  1.0
  O  O31  1  0.766  0.613  0.785  1.0
  O  O32  1  0.266  0.113  0.715  1.0
  O  O33  1  0.766  0.887  0.785  1.0
  O  O34  1  0.734  0.613  0.285  1.0
  O  O35  1  0.234  0.387  0.215  1.0
  O  O36  1  0.265  0.919  0.464  1.0
  O  O37  1  0.765  0.081  0.036  1.0
  O  O38  1  0.735  0.419  0.536  1.0
  O  O39  1  0.235  0.581  0.964  1.0
[/CIF]
.