The material described by Ni3B7O13I crystallizes in the cubic F-43c space group. Ni(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) and two equivalent I(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to four equivalent O(2) atoms to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(1) and three equivalent O(2) atoms to form corner-sharing BO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to one Ni(1), one B(1), and one B(2) atom. In the second O site, O(1) is bonded in a tetrahedral geometry to four equivalent B(2) atoms. I(1) is bonded to six equivalent Ni(1) atoms to form corner-sharing INi6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ni3B7IO13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.597
_cell_length_b   8.597
_cell_length_c   8.597
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   449.252
_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
  Ni  Ni0  1  0.500  0.000  0.000  1.0
  Ni  Ni1  1  0.000  0.500  0.000  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  B  B6  1  0.250  0.750  0.250  1.0
  B  B7  1  0.250  0.750  0.750  1.0
  B  B8  1  0.750  0.250  0.250  1.0
  B  B9  1  0.750  0.750  0.250  1.0
  B  B10  1  0.250  0.250  0.750  1.0
  B  B11  1  0.750  0.250  0.750  1.0
  B  B12  1  0.080  0.080  0.080  1.0
  B  B13  1  0.259  0.580  0.580  1.0
  B  B14  1  0.580  0.259  0.580  1.0
  B  B15  1  0.580  0.580  0.259  1.0
  B  B16  1  0.080  0.759  0.080  1.0
  B  B17  1  0.080  0.080  0.759  1.0
  B  B18  1  0.759  0.080  0.080  1.0
  B  B19  1  0.580  0.580  0.580  1.0
  I  I20  1  0.250  0.250  0.250  1.0
  I  I21  1  0.750  0.750  0.750  1.0
  O  O22  1  0.000  0.000  0.000  1.0
  O  O23  1  0.500  0.500  0.500  1.0
  O  O24  1  0.101  0.936  0.259  1.0
  O  O25  1  0.204  0.759  0.601  1.0
  O  O26  1  0.759  0.204  0.436  1.0
  O  O27  1  0.436  0.759  0.204  1.0
  O  O28  1  0.204  0.601  0.436  1.0
  O  O29  1  0.759  0.601  0.204  1.0
  O  O30  1  0.436  0.204  0.601  1.0
  O  O31  1  0.259  0.101  0.936  1.0
  O  O32  1  0.936  0.259  0.101  1.0
  O  O33  1  0.101  0.704  0.936  1.0
  O  O34  1  0.101  0.259  0.704  1.0
  O  O35  1  0.936  0.704  0.259  1.0
  O  O36  1  0.704  0.101  0.259  1.0
  O  O37  1  0.704  0.936  0.101  1.0
  O  O38  1  0.259  0.936  0.704  1.0
  O  O39  1  0.936  0.101  0.704  1.0
  O  O40  1  0.259  0.704  0.101  1.0
  O  O41  1  0.704  0.259  0.936  1.0
  O  O42  1  0.601  0.204  0.759  1.0
  O  O43  1  0.601  0.436  0.204  1.0
  O  O44  1  0.204  0.436  0.759  1.0
  O  O45  1  0.601  0.759  0.436  1.0
  O  O46  1  0.436  0.601  0.759  1.0
  O  O47  1  0.759  0.436  0.601  1.0
[/CIF]
.
The material described by Ni3B7O13I crystallizes in the cubic F-43c space group. Ni(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) and two equivalent I(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to four equivalent O(2) atoms to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(1) and three equivalent O(2) atoms to form corner-sharing BO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to one Ni(1), one B(1), and one B(2) atom. In the second O site, O(1) is bonded in a tetrahedral geometry to four equivalent B(2) atoms. I(1) is bonded to six equivalent Ni(1) atoms to form corner-sharing INi6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ni3B7IO13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.597
_cell_length_b   8.597
_cell_length_c   8.597
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   449.252
_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
  Ni  Ni0  1  0.500  0.000  0.000  1.0
  Ni  Ni1  1  0.000  0.500  0.000  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  B  B6  1  0.250  0.750  0.250  1.0
  B  B7  1  0.250  0.750  0.750  1.0
  B  B8  1  0.750  0.250  0.250  1.0
  B  B9  1  0.750  0.750  0.250  1.0
  B  B10  1  0.250  0.250  0.750  1.0
  B  B11  1  0.750  0.250  0.750  1.0
  B  B12  1  0.080  0.080  0.080  1.0
  B  B13  1  0.259  0.580  0.580  1.0
  B  B14  1  0.580  0.259  0.580  1.0
  B  B15  1  0.580  0.580  0.259  1.0
  B  B16  1  0.080  0.759  0.080  1.0
  B  B17  1  0.080  0.080  0.759  1.0
  B  B18  1  0.759  0.080  0.080  1.0
  B  B19  1  0.580  0.580  0.580  1.0
  I  I20  1  0.250  0.250  0.250  1.0
  I  I21  1  0.750  0.750  0.750  1.0
  O  O22  1  0.000  0.000  0.000  1.0
  O  O23  1  0.500  0.500  0.500  1.0
  O  O24  1  0.101  0.936  0.259  1.0
  O  O25  1  0.204  0.759  0.601  1.0
  O  O26  1  0.759  0.204  0.436  1.0
  O  O27  1  0.436  0.759  0.204  1.0
  O  O28  1  0.204  0.601  0.436  1.0
  O  O29  1  0.759  0.601  0.204  1.0
  O  O30  1  0.436  0.204  0.601  1.0
  O  O31  1  0.259  0.101  0.936  1.0
  O  O32  1  0.936  0.259  0.101  1.0
  O  O33  1  0.101  0.704  0.936  1.0
  O  O34  1  0.101  0.259  0.704  1.0
  O  O35  1  0.936  0.704  0.259  1.0
  O  O36  1  0.704  0.101  0.259  1.0
  O  O37  1  0.704  0.936  0.101  1.0
  O  O38  1  0.259  0.936  0.704  1.0
  O  O39  1  0.936  0.101  0.704  1.0
  O  O40  1  0.259  0.704  0.101  1.0
  O  O41  1  0.704  0.259  0.936  1.0
  O  O42  1  0.601  0.204  0.759  1.0
  O  O43  1  0.601  0.436  0.204  1.0
  O  O44  1  0.204  0.436  0.759  1.0
  O  O45  1  0.601  0.759  0.436  1.0
  O  O46  1  0.436  0.601  0.759  1.0
  O  O47  1  0.759  0.436  0.601  1.0
[/CIF]
.