The compound described by K8Zr6BBr20 crystallizes in the cubic Fm-3m space group. K(1) is bonded in a 4-coordinate geometry to one Br(3) and three equivalent Br(2) atoms. Zr(1) is bonded to one B(1), one Br(2), and four equivalent Br(1) atoms to form a mixture of corner and edge-sharing ZrBBr5 octahedra. The corner-sharing octahedra are not tilted. B(1) is bonded to six equivalent Zr(1) atoms to form BZr6 octahedra that share corners with six equivalent Br(2)K4Zr square pyramids. There are three inequivalent Br sites. In the first Br site, Br(2) is bonded to four equivalent K(1) and one Zr(1) atom to form distorted BrK4Zr square pyramids that share  a cornercorner with one B(1)Zr6 octahedra, corners with four equivalent Br(3)K4 tetrahedra, and edges with four equivalent Br(2)K4Zr square pyramids. The corner-sharing octahedra are not tilted. In the second Br site, Br(3) is bonded to four equivalent K(1) atoms to form corner-sharing BrK4 tetrahedra. In the third Br site, Br(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_K8Zr6BBr20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.683
_cell_length_b   11.683
_cell_length_c   11.683
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   1127.609
_cell_formula_units_Z   1
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
  K  K0  1  0.081  0.640  0.640  1.0
  K  K1  1  0.640  0.081  0.640  1.0
  K  K2  1  0.640  0.640  0.081  1.0
  K  K3  1  0.640  0.640  0.640  1.0
  K  K4  1  0.360  0.919  0.360  1.0
  K  K5  1  0.919  0.360  0.360  1.0
  K  K6  1  0.360  0.360  0.919  1.0
  K  K7  1  0.360  0.360  0.360  1.0
  Zr  Zr8  1  0.859  0.859  0.141  1.0
  Zr  Zr9  1  0.859  0.141  0.859  1.0
  Zr  Zr10  1  0.141  0.141  0.859  1.0
  Zr  Zr11  1  0.141  0.859  0.141  1.0
  Zr  Zr12  1  0.141  0.859  0.859  1.0
  Zr  Zr13  1  0.859  0.141  0.141  1.0
  B  B14  1  0.000  0.000  0.000  1.0
  Br  Br15  1  0.671  0.329  0.000  1.0
  Br  Br16  1  0.000  0.671  0.000  1.0
  Br  Br17  1  0.000  0.000  0.671  1.0
  Br  Br18  1  0.671  0.000  0.329  1.0
  Br  Br19  1  0.329  0.671  0.000  1.0
  Br  Br20  1  0.329  0.000  0.671  1.0
  Br  Br21  1  0.000  0.000  0.329  1.0
  Br  Br22  1  0.000  0.329  0.000  1.0
  Br  Br23  1  0.000  0.671  0.329  1.0
  Br  Br24  1  0.671  0.000  0.000  1.0
  Br  Br25  1  0.000  0.329  0.671  1.0
  Br  Br26  1  0.329  0.000  0.000  1.0
  Br  Br27  1  0.682  0.682  0.318  1.0
  Br  Br28  1  0.682  0.318  0.682  1.0
  Br  Br29  1  0.318  0.318  0.682  1.0
  Br  Br30  1  0.318  0.682  0.318  1.0
  Br  Br31  1  0.318  0.682  0.682  1.0
  Br  Br32  1  0.682  0.318  0.318  1.0
  Br  Br33  1  0.750  0.750  0.750  1.0
  Br  Br34  1  0.250  0.250  0.250  1.0
[/CIF]
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The compound described by K8Zr6BBr20 crystallizes in the cubic Fm-3m space group. K(1) is bonded in a 4-coordinate geometry to one Br(3) and three equivalent Br(2) atoms. Zr(1) is bonded to one B(1), one Br(2), and four equivalent Br(1) atoms to form a mixture of corner and edge-sharing ZrBBr5 octahedra. The corner-sharing octahedra are not tilted. B(1) is bonded to six equivalent Zr(1) atoms to form BZr6 octahedra that share corners with six equivalent Br(2)K4Zr square pyramids. There are three inequivalent Br sites. In the first Br site, Br(2) is bonded to four equivalent K(1) and one Zr(1) atom to form distorted BrK4Zr square pyramids that share  a cornercorner with one B(1)Zr6 octahedra, corners with four equivalent Br(3)K4 tetrahedra, and edges with four equivalent Br(2)K4Zr square pyramids. The corner-sharing octahedra are not tilted. In the second Br site, Br(3) is bonded to four equivalent K(1) atoms to form corner-sharing BrK4 tetrahedra. In the third Br site, Br(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_K8Zr6BBr20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.683
_cell_length_b   11.683
_cell_length_c   11.683
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   1127.609
_cell_formula_units_Z   1
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
  K  K0  1  0.081  0.640  0.640  1.0
  K  K1  1  0.640  0.081  0.640  1.0
  K  K2  1  0.640  0.640  0.081  1.0
  K  K3  1  0.640  0.640  0.640  1.0
  K  K4  1  0.360  0.919  0.360  1.0
  K  K5  1  0.919  0.360  0.360  1.0
  K  K6  1  0.360  0.360  0.919  1.0
  K  K7  1  0.360  0.360  0.360  1.0
  Zr  Zr8  1  0.859  0.859  0.141  1.0
  Zr  Zr9  1  0.859  0.141  0.859  1.0
  Zr  Zr10  1  0.141  0.141  0.859  1.0
  Zr  Zr11  1  0.141  0.859  0.141  1.0
  Zr  Zr12  1  0.141  0.859  0.859  1.0
  Zr  Zr13  1  0.859  0.141  0.141  1.0
  B  B14  1  0.000  0.000  0.000  1.0
  Br  Br15  1  0.671  0.329  0.000  1.0
  Br  Br16  1  0.000  0.671  0.000  1.0
  Br  Br17  1  0.000  0.000  0.671  1.0
  Br  Br18  1  0.671  0.000  0.329  1.0
  Br  Br19  1  0.329  0.671  0.000  1.0
  Br  Br20  1  0.329  0.000  0.671  1.0
  Br  Br21  1  0.000  0.000  0.329  1.0
  Br  Br22  1  0.000  0.329  0.000  1.0
  Br  Br23  1  0.000  0.671  0.329  1.0
  Br  Br24  1  0.671  0.000  0.000  1.0
  Br  Br25  1  0.000  0.329  0.671  1.0
  Br  Br26  1  0.329  0.000  0.000  1.0
  Br  Br27  1  0.682  0.682  0.318  1.0
  Br  Br28  1  0.682  0.318  0.682  1.0
  Br  Br29  1  0.318  0.318  0.682  1.0
  Br  Br30  1  0.318  0.682  0.318  1.0
  Br  Br31  1  0.318  0.682  0.682  1.0
  Br  Br32  1  0.682  0.318  0.318  1.0
  Br  Br33  1  0.750  0.750  0.750  1.0
  Br  Br34  1  0.250  0.250  0.250  1.0
[/CIF]
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